Micro and Nano Mechanics Group - User contributions [en]

Eunseok Lee

2021-12-22T04:24:55Z

Euniv: /* Research interests */

__NOTOC__
== Eunseok Lee ==
Co-founder & CEO at HEI, Oct 2021 - present

Principal Scientist at Mercedes-Benz R&D North America, from 2018 to Sep 2021

Principal Scientist at Mercedes-Benz R&D North America & part-time faculty at the University of Alabama in Huntsville, from 2018 to 2020

Assistant Professor at the University of Alabama in Huntsville, Mechanical and Aerospace Engineering, from 2014 to 2018

Post Doc at Lawrence Berkeley National Lab: Environmental Energy Technologies Division

=== History ===
Received Ph.D in Jan 2011 
Received MS degree from Stanford ME department in Aug 2005 
Joined the group in July 2004 
Registered Stanford ME department in Sep 2003 
Serviced Korean Army from Mar 2001 through May 2003 
Received BS degree from Seoul National University in Feb 2001 

=== Research interests ===
1) Computational- and data-science 
2) Batteries and fuel cells 
3) Quantum computing technologies 

=== Publications ===
Google Scholar: https://scholar.google.com/citations?user=QZiCiuUAAAAJ&hl=en

=== Contact information ===
Email : eunseok.s.lee@gmail.com, eunseok@thinkhei.com 
Full CV: http://eunseoklee.com

Eunseok Lee

2021-12-22T04:24:29Z

Euniv: /* Eunseok Lee */

__NOTOC__
== Eunseok Lee ==
Co-founder & CEO at HEI, Oct 2021 - present

Principal Scientist at Mercedes-Benz R&D North America, from 2018 to Sep 2021

Principal Scientist at Mercedes-Benz R&D North America & part-time faculty at the University of Alabama in Huntsville, from 2018 to 2020

Assistant Professor at the University of Alabama in Huntsville, Mechanical and Aerospace Engineering, from 2014 to 2018

Post Doc at Lawrence Berkeley National Lab: Environmental Energy Technologies Division

=== History ===
Received Ph.D in Jan 2011 
Received MS degree from Stanford ME department in Aug 2005 
Joined the group in July 2004 
Registered Stanford ME department in Sep 2003 
Serviced Korean Army from Mar 2001 through May 2003 
Received BS degree from Seoul National University in Feb 2001 

=== Research interests ===
1) Computational and data-science 
2) Batteries and fuel cells 
3) Quantum computing technologies 

=== Publications ===
Google Scholar: https://scholar.google.com/citations?user=QZiCiuUAAAAJ&hl=en

=== Contact information ===
Email : eunseok.s.lee@gmail.com, eunseok@thinkhei.com 
Full CV: http://eunseoklee.com

Eunseok Lee

2021-08-03T04:50:26Z

Euniv: /* Research interests */

Eunseok Lee

2021-08-03T04:49:29Z

Euniv: /* Contact information */

Eunseok Lee

2021-08-03T04:48:34Z

Euniv: /* Contact information */

Eunseok Lee

2020-12-24T06:27:54Z

Euniv: /* Publications */

Eunseok Lee

2020-12-24T06:26:35Z

Euniv: /* Eunseok Lee */

__NOTOC__
== Eunseok Lee ==
Principal Scientist at Mercedes-Benz R&D North America, from Nov 2018-present

Principal Scientist at Mercedes-Benz R&D North America & part-time faculty at the University of Alabama in Huntsville, from Nov 2018 to 2020

Assistant Professor at the University of Alabama in Huntsville, Mechanical and Aerospace Engineering, from 2014 to 2018

Post Doc at Lawrence Berkeley National Lab: Environmental Energy Technologies Division

=== History ===
Received Ph.D in Jan 2011 
Received MS degree from Stanford ME department in Aug 2005 
Joined the group in July 2004 
Registered Stanford ME department in Sep 2003 
Serviced Korean Army from Mar 2001 through May 2003 
Received BS degree from Seoul National University in Feb 2001 

=== Research interests ===
1) Computational and data-science 
2) Batteries and fuel cells 
3) Quantum technologies 

=== Publications ===
1) E .Lee, F. B. Prinz, and W. Cai, ''Enhancing Ionic Conductivity of Bulk Single Crystal YSZ by Tailoring Dopant DIstribution'', Phys. Rev. B 83, 052301 (2011) 
2) E. Lee, F. B. Prinz, and W. Cai, ''Kinetic Monte Carlo simulations of oxygen vacancy diffusion in a solid electrolyte: Computing the electrical impedance using the fluctuation–dissipation theorem'', Electrochemistry Communications 12, 223 (2010) 
3) E. Lee, W. Cai, G. Galli, ''Electronic structure calculations in a uniform magnetic field using periodic supercells'', Journal of Computational Physics 226, 1310 (2007) 

=== Contact information ===
Email : eunseok.lee@daimler.com, eunseok.lee@uah.edu 
Web: http://webpages.uah.edu/eunseoklee

Eunseok Lee

2020-12-24T06:25:48Z

Euniv: /* Eunseok Lee */

__NOTOC__
== Eunseok Lee ==
Principal Scientist at Mercedes-Benz R&D North America

Principal Scientist at Mercedes-Benz R&D North America, a part-time faculty at the University of Alabama in Huntsville, from Nov 2018 to 2020

Assistant Professor at the University of Alabama in Huntsville, Mechanical and Aerospace Engineering, from 2014 to 2018

Post Doc at Lawrence Berkeley National Lab: Environmental Energy Technologies Division

=== History ===
Received Ph.D in Jan 2011 
Received MS degree from Stanford ME department in Aug 2005 
Joined the group in July 2004 
Registered Stanford ME department in Sep 2003 
Serviced Korean Army from Mar 2001 through May 2003 
Received BS degree from Seoul National University in Feb 2001 

=== Research interests ===
1) Computational and data-science 
2) Batteries and fuel cells 
3) Quantum technologies 

=== Publications ===
1) E .Lee, F. B. Prinz, and W. Cai, ''Enhancing Ionic Conductivity of Bulk Single Crystal YSZ by Tailoring Dopant DIstribution'', Phys. Rev. B 83, 052301 (2011) 
2) E. Lee, F. B. Prinz, and W. Cai, ''Kinetic Monte Carlo simulations of oxygen vacancy diffusion in a solid electrolyte: Computing the electrical impedance using the fluctuation–dissipation theorem'', Electrochemistry Communications 12, 223 (2010) 
3) E. Lee, W. Cai, G. Galli, ''Electronic structure calculations in a uniform magnetic field using periodic supercells'', Journal of Computational Physics 226, 1310 (2007) 

=== Contact information ===
Email : eunseok.lee@daimler.com, eunseok.lee@uah.edu 
Web: http://webpages.uah.edu/eunseoklee

Eunseok Lee

2020-12-24T06:23:29Z

Euniv: /* History */

__NOTOC__
== Eunseok Lee ==
Principal Scientist at Mercedes-Benz R&D North America, concurrently, a part-time faculty at the University of Alabama in Huntsville, from Nov 2018

Assistant Professor at the University of Alabama in Huntsville, Mechanical and Aerospace Engineering, from 2014

Post Doc at Lawrence Berkeley National Lab: Environmental Energy Technologies Division

=== History ===
Received Ph.D in Jan 2011 
Received MS degree from Stanford ME department in Aug 2005 
Joined the group in July 2004 
Registered Stanford ME department in Sep 2003 
Serviced Korean Army from Mar 2001 through May 2003 
Received BS degree from Seoul National University in Feb 2001 

=== Research interests ===
1) Electrodes of Li-ion battery 
2) Solid state ionics in Solid Oxide Fuel Cell (SOFC) 
3) Quantum calculations of the effect of magnetic field 

=== Publications ===
1) E .Lee, F. B. Prinz, and W. Cai, ''Enhancing Ionic Conductivity of Bulk Single Crystal YSZ by Tailoring Dopant DIstribution'', Phys. Rev. B 83, 052301 (2011) 
2) E. Lee, F. B. Prinz, and W. Cai, ''Kinetic Monte Carlo simulations of oxygen vacancy diffusion in a solid electrolyte: Computing the electrical impedance using the fluctuation–dissipation theorem'', Electrochemistry Communications 12, 223 (2010) 
3) E. Lee, W. Cai, G. Galli, ''Electronic structure calculations in a uniform magnetic field using periodic supercells'', Journal of Computational Physics 226, 1310 (2007) 

=== Contact information ===
Email : eunseok.lee@daimler.com, eunseok.lee@uah.edu 
Web: http://webpages.uah.edu/eunseoklee

Eunseok Lee

2020-05-22T20:56:35Z

Euniv: /* Contact information */

__NOTOC__
== Eunseok Lee ==
Principal Scientist at Mercedes-Benz R&D North America, concurrently, a part-time faculty at the University of Alabama in Huntsville, from Nov 2018

Assistant Professor at the University of Alabama in Huntsville, Mechanical and Aerospace Engineering, from 2014

Post Doc at Lawrence Berkeley National Lab: Environmental Energy Technologies Division

=== History ===
Ph.D in Jan 2011 
Received MS degree from Stanford ME department in Aug 2005 
Joined the group in July 2004 
Registered Stanford ME department in Sep 2003 
Serviced Korean Army from Mar 2001 through May 2003 
Received BS degree from Seoul National University in Feb 2001 

=== Research interests ===
1) Electrodes of Li-ion battery 
2) Solid state ionics in Solid Oxide Fuel Cell (SOFC) 
3) Quantum calculations of the effect of magnetic field 

=== Publications ===
1) E .Lee, F. B. Prinz, and W. Cai, ''Enhancing Ionic Conductivity of Bulk Single Crystal YSZ by Tailoring Dopant DIstribution'', Phys. Rev. B 83, 052301 (2011) 
2) E. Lee, F. B. Prinz, and W. Cai, ''Kinetic Monte Carlo simulations of oxygen vacancy diffusion in a solid electrolyte: Computing the electrical impedance using the fluctuation–dissipation theorem'', Electrochemistry Communications 12, 223 (2010) 
3) E. Lee, W. Cai, G. Galli, ''Electronic structure calculations in a uniform magnetic field using periodic supercells'', Journal of Computational Physics 226, 1310 (2007) 

=== Contact information ===
Email : eunseok.lee@daimler.com, eunseok.lee@uah.edu 
Web: http://webpages.uah.edu/eunseoklee

Eunseok Lee

2019-05-31T07:10:32Z

Euniv: /* Contact information */

__NOTOC__
== Eunseok Lee ==
Principal Scientist at Mercedes-Benz R&D North America, concurrently, a part-time faculty at the University of Alabama in Huntsville, from Nov 2018

Assistant Professor at the University of Alabama in Huntsville, Mechanical and Aerospace Engineering, from 2014

Post Doc at Lawrence Berkeley National Lab: Environmental Energy Technologies Division

=== History ===
Ph.D in Jan 2011 
Received MS degree from Stanford ME department in Aug 2005 
Joined the group in July 2004 
Registered Stanford ME department in Sep 2003 
Serviced Korean Army from Mar 2001 through May 2003 
Received BS degree from Seoul National University in Feb 2001 

=== Research interests ===
1) Electrodes of Li-ion battery 
2) Solid state ionics in Solid Oxide Fuel Cell (SOFC) 
3) Quantum calculations of the effect of magnetic field 

=== Publications ===
1) E .Lee, F. B. Prinz, and W. Cai, ''Enhancing Ionic Conductivity of Bulk Single Crystal YSZ by Tailoring Dopant DIstribution'', Phys. Rev. B 83, 052301 (2011) 
2) E. Lee, F. B. Prinz, and W. Cai, ''Kinetic Monte Carlo simulations of oxygen vacancy diffusion in a solid electrolyte: Computing the electrical impedance using the fluctuation–dissipation theorem'', Electrochemistry Communications 12, 223 (2010) 
3) E. Lee, W. Cai, G. Galli, ''Electronic structure calculations in a uniform magnetic field using periodic supercells'', Journal of Computational Physics 226, 1310 (2007) 

=== Contact information ===
Email : eunseok.lee@daimler.com, eunseok.lee@uah.edu 
Web: http://atom.uah.edu

Eunseok Lee

2019-05-31T07:09:35Z

Euniv: /* Eunseok Lee */

__NOTOC__
== Eunseok Lee ==
Principal Scientist at Mercedes-Benz R&D North America, concurrently, a part-time faculty at the University of Alabama in Huntsville, from Nov 2018

Assistant Professor at the University of Alabama in Huntsville, Mechanical and Aerospace Engineering, from 2014

Post Doc at Lawrence Berkeley National Lab: Environmental Energy Technologies Division

=== History ===
Ph.D in Jan 2011 
Received MS degree from Stanford ME department in Aug 2005 
Joined the group in July 2004 
Registered Stanford ME department in Sep 2003 
Serviced Korean Army from Mar 2001 through May 2003 
Received BS degree from Seoul National University in Feb 2001 

=== Research interests ===
1) Electrodes of Li-ion battery 
2) Solid state ionics in Solid Oxide Fuel Cell (SOFC) 
3) Quantum calculations of the effect of magnetic field 

=== Publications ===
1) E .Lee, F. B. Prinz, and W. Cai, ''Enhancing Ionic Conductivity of Bulk Single Crystal YSZ by Tailoring Dopant DIstribution'', Phys. Rev. B 83, 052301 (2011) 
2) E. Lee, F. B. Prinz, and W. Cai, ''Kinetic Monte Carlo simulations of oxygen vacancy diffusion in a solid electrolyte: Computing the electrical impedance using the fluctuation–dissipation theorem'', Electrochemistry Communications 12, 223 (2010) 
3) E. Lee, W. Cai, G. Galli, ''Electronic structure calculations in a uniform magnetic field using periodic supercells'', Journal of Computational Physics 226, 1310 (2007) 

=== Contact information ===
Email : eunseok.lee@daimler.com eunseok.lee@uah.edu 
Web: http://atom.uah.edu

Eunseok Lee

2019-05-31T07:09:18Z

Euniv: /* Eunseok Lee */

__NOTOC__
== Eunseok Lee ==
Principal Scientist at Mercedes-Benz R&D North America, concurrently a part-time faculty at the University of Alabama in Huntsville, from Nov 2018

Assistant Professor at the University of Alabama in Huntsville, Mechanical and Aerospace Engineering, from 2014

Post Doc at Lawrence Berkeley National Lab: Environmental Energy Technologies Division

=== History ===
Ph.D in Jan 2011 
Received MS degree from Stanford ME department in Aug 2005 
Joined the group in July 2004 
Registered Stanford ME department in Sep 2003 
Serviced Korean Army from Mar 2001 through May 2003 
Received BS degree from Seoul National University in Feb 2001 

=== Research interests ===
1) Electrodes of Li-ion battery 
2) Solid state ionics in Solid Oxide Fuel Cell (SOFC) 
3) Quantum calculations of the effect of magnetic field 

=== Publications ===
1) E .Lee, F. B. Prinz, and W. Cai, ''Enhancing Ionic Conductivity of Bulk Single Crystal YSZ by Tailoring Dopant DIstribution'', Phys. Rev. B 83, 052301 (2011) 
2) E. Lee, F. B. Prinz, and W. Cai, ''Kinetic Monte Carlo simulations of oxygen vacancy diffusion in a solid electrolyte: Computing the electrical impedance using the fluctuation–dissipation theorem'', Electrochemistry Communications 12, 223 (2010) 
3) E. Lee, W. Cai, G. Galli, ''Electronic structure calculations in a uniform magnetic field using periodic supercells'', Journal of Computational Physics 226, 1310 (2007) 

=== Contact information ===
Email : eunseok.lee@daimler.com eunseok.lee@uah.edu 
Web: http://atom.uah.edu

Eunseok Lee

2018-05-11T05:54:48Z

Euniv: /* Contact information */

__NOTOC__
== Eunseok Lee ==

Assistant Professor at the University of Alabama in Huntsville, Mechanical and Aerospace Engineering, from 2014

Post Doc at Lawrence Berkeley National Lab: Environmental Energy Technologies Division

=== History ===
Ph.D in Jan 2011 
Received MS degree from Stanford ME department in Aug 2005 
Joined the group in July 2004 
Registered Stanford ME department in Sep 2003 
Serviced Korean Army from Mar 2001 through May 2003 
Received BS degree from Seoul National University in Feb 2001 

=== Research interests ===
1) Electrodes of Li-ion battery 
2) Solid state ionics in Solid Oxide Fuel Cell (SOFC) 
3) Quantum calculations of the effect of magnetic field 

=== Publications ===
1) E .Lee, F. B. Prinz, and W. Cai, ''Enhancing Ionic Conductivity of Bulk Single Crystal YSZ by Tailoring Dopant DIstribution'', Phys. Rev. B 83, 052301 (2011) 
2) E. Lee, F. B. Prinz, and W. Cai, ''Kinetic Monte Carlo simulations of oxygen vacancy diffusion in a solid electrolyte: Computing the electrical impedance using the fluctuation–dissipation theorem'', Electrochemistry Communications 12, 223 (2010) 
3) E. Lee, W. Cai, G. Galli, ''Electronic structure calculations in a uniform magnetic field using periodic supercells'', Journal of Computational Physics 226, 1310 (2007) 

=== Contact information ===
Office : TH N259, U Alabama in Huntsville 
Email : eunseok.lee@uah.edu 
Web: http://atom.uah.edu

Eunseok Lee

2015-02-05T07:14:29Z

Euniv: /* Contact information */

Eunseok Lee

2015-02-05T07:13:25Z

Euniv: /* Contact information */

__NOTOC__
== Eunseok Lee ==

Assistant Professor at the University of Alabama in Huntsville, Mechanical and Aerospace Engineering, from 2014

Post Doc at Lawrence Berkeley National Lab: Environmental Energy Technologies Division

=== History ===
Ph.D in Jan 2011 
Received MS degree from Stanford ME department in Aug 2005 
Joined the group in July 2004 
Registered Stanford ME department in Sep 2003 
Serviced Korean Army from Mar 2001 through May 2003 
Received BS degree from Seoul National University in Feb 2001 

=== Research interests ===
1) Electrodes of Li-ion battery 
2) Solid state ionics in Solid Oxide Fuel Cell (SOFC) 
3) Quantum calculations of the effect of magnetic field 

=== Publications ===
1) E .Lee, F. B. Prinz, and W. Cai, ''Enhancing Ionic Conductivity of Bulk Single Crystal YSZ by Tailoring Dopant DIstribution'', Phys. Rev. B 83, 052301 (2011) 
2) E. Lee, F. B. Prinz, and W. Cai, ''Kinetic Monte Carlo simulations of oxygen vacancy diffusion in a solid electrolyte: Computing the electrical impedance using the fluctuation–dissipation theorem'', Electrochemistry Communications 12, 223 (2010) 
3) E. Lee, W. Cai, G. Galli, ''Electronic structure calculations in a uniform magnetic field using periodic supercells'', Journal of Computational Physics 226, 1310 (2007) 

=== Contact information ===
Office : building 62, room 339 of LBL 
Email : eunseoklee@lbl.gov 
Web: http://webpages.uah.edu/eunseoklee

Eunseok Lee

2015-02-05T07:13:02Z

Euniv: /* Contact information */

__NOTOC__
== Eunseok Lee ==

Assistant Professor at the University of Alabama in Huntsville, Mechanical and Aerospace Engineering, from 2014

Post Doc at Lawrence Berkeley National Lab: Environmental Energy Technologies Division

=== History ===
Ph.D in Jan 2011 
Received MS degree from Stanford ME department in Aug 2005 
Joined the group in July 2004 
Registered Stanford ME department in Sep 2003 
Serviced Korean Army from Mar 2001 through May 2003 
Received BS degree from Seoul National University in Feb 2001 

=== Research interests ===
1) Electrodes of Li-ion battery 
2) Solid state ionics in Solid Oxide Fuel Cell (SOFC) 
3) Quantum calculations of the effect of magnetic field 

=== Publications ===
1) E .Lee, F. B. Prinz, and W. Cai, ''Enhancing Ionic Conductivity of Bulk Single Crystal YSZ by Tailoring Dopant DIstribution'', Phys. Rev. B 83, 052301 (2011) 
2) E. Lee, F. B. Prinz, and W. Cai, ''Kinetic Monte Carlo simulations of oxygen vacancy diffusion in a solid electrolyte: Computing the electrical impedance using the fluctuation–dissipation theorem'', Electrochemistry Communications 12, 223 (2010) 
3) E. Lee, W. Cai, G. Galli, ''Electronic structure calculations in a uniform magnetic field using periodic supercells'', Journal of Computational Physics 226, 1310 (2007) 

=== Contact information ===
Office : building 62, room 339 of LBL 
Email : eunseoklee@lbl.gov 
Web: http://webpages.uah.edu/eunseoklee </a>

Eunseok Lee

2015-02-05T07:07:03Z

Euniv: /* Eunseok Lee */

__NOTOC__
== Eunseok Lee ==

Assistant Professor at the University of Alabama in Huntsville, Mechanical and Aerospace Engineering, from 2014

Post Doc at Lawrence Berkeley National Lab: Environmental Energy Technologies Division

=== History ===
Ph.D in Jan 2011 
Received MS degree from Stanford ME department in Aug 2005 
Joined the group in July 2004 
Registered Stanford ME department in Sep 2003 
Serviced Korean Army from Mar 2001 through May 2003 
Received BS degree from Seoul National University in Feb 2001 

=== Research interests ===
1) Electrodes of Li-ion battery 
2) Solid state ionics in Solid Oxide Fuel Cell (SOFC) 
3) Quantum calculations of the effect of magnetic field 

=== Publications ===
1) E .Lee, F. B. Prinz, and W. Cai, ''Enhancing Ionic Conductivity of Bulk Single Crystal YSZ by Tailoring Dopant DIstribution'', Phys. Rev. B 83, 052301 (2011) 
2) E. Lee, F. B. Prinz, and W. Cai, ''Kinetic Monte Carlo simulations of oxygen vacancy diffusion in a solid electrolyte: Computing the electrical impedance using the fluctuation–dissipation theorem'', Electrochemistry Communications 12, 223 (2010) 
3) E. Lee, W. Cai, G. Galli, ''Electronic structure calculations in a uniform magnetic field using periodic supercells'', Journal of Computational Physics 226, 1310 (2007) 

=== Contact information ===
Office : building 62, room 339 of LBL 
Email : eunseoklee@lbl.gov 
Web: [webpages.uah.edu/eunseoklee]

Eunseok Lee

2015-01-14T00:02:39Z

Euniv: /* Eunseok Lee */

__NOTOC__
== Eunseok Lee ==

Assistant Professor at the University of Alabama in Huntsville, Mechanical and Aerospace Engineering, from 2014

Post Doc at Lawrence Berkeley National Lab: Environmental Energy Technologies Division

=== History ===
Ph.D in Jan 2011 
Received MS degree from Stanford ME department in Aug 2005 
Joined the group in July 2004 
Registered Stanford ME department in Sep 2003 
Serviced Korean Army from Mar 2001 through May 2003 
Received BS degree from Seoul National University in Feb 2001 

=== Research interests ===
1) Electrodes of Li-ion battery 
2) Solid state ionics in Solid Oxide Fuel Cell (SOFC) 
3) Quantum calculations of the effect of magnetic field 

=== Publications ===
1) E .Lee, F. B. Prinz, and W. Cai, ''Enhancing Ionic Conductivity of Bulk Single Crystal YSZ by Tailoring Dopant DIstribution'', Phys. Rev. B 83, 052301 (2011) 
2) E. Lee, F. B. Prinz, and W. Cai, ''Kinetic Monte Carlo simulations of oxygen vacancy diffusion in a solid electrolyte: Computing the electrical impedance using the fluctuation–dissipation theorem'', Electrochemistry Communications 12, 223 (2010) 
3) E. Lee, W. Cai, G. Galli, ''Electronic structure calculations in a uniform magnetic field using periodic supercells'', Journal of Computational Physics 226, 1310 (2007) 

=== Contact information ===
Office : building 62, room 339 of LBL 
Email : eunseoklee@lbl.gov

Eunseok Lee

2011-02-11T22:50:29Z

Euniv: /* Publications */

__NOTOC__
== Eunseok Lee ==

Post Doc at Lawrence Berkeley National Lab: Environmental Energy Technologies Division

=== History ===
Ph.D in Jan 2011 
Received MS degree from Stanford ME department in Aug 2005 
Joined the group in July 2004 
Registered Stanford ME department in Sep 2003 
Serviced Korean Army from Mar 2001 through May 2003 
Received BS degree from Seoul National University in Feb 2001 

=== Research interests ===
1) Electrodes of Li-ion battery 
2) Solid state ionics in Solid Oxide Fuel Cell (SOFC) 
3) Quantum calculations of the effect of magnetic field 

=== Publications ===
1) E .Lee, F. B. Prinz, and W. Cai, ''Enhancing Ionic Conductivity of Bulk Single Crystal YSZ by Tailoring Dopant DIstribution'', Phys. Rev. B 83, 052301 (2011) 
2) E. Lee, F. B. Prinz, and W. Cai, ''Kinetic Monte Carlo simulations of oxygen vacancy diffusion in a solid electrolyte: Computing the electrical impedance using the fluctuation–dissipation theorem'', Electrochemistry Communications 12, 223 (2010) 
3) E. Lee, W. Cai, G. Galli, ''Electronic structure calculations in a uniform magnetic field using periodic supercells'', Journal of Computational Physics 226, 1310 (2007) 

=== Contact information ===
Office : building 62, room 339 of LBL 
Email : eunseoklee@lbl.gov

Eunseok Lee

2011-02-08T21:57:36Z

Euniv: /* Eunseok Lee */

__NOTOC__
== Eunseok Lee ==

Post Doc at Lawrence Berkeley National Lab: Environmental Energy Technologies Division

=== History ===
Ph.D in Jan 2011 
Received MS degree from Stanford ME department in Aug 2005 
Joined the group in July 2004 
Registered Stanford ME department in Sep 2003 
Serviced Korean Army from Mar 2001 through May 2003 
Received BS degree from Seoul National University in Feb 2001 

=== Research interests ===
1) Electrodes of Li-ion battery 
2) Solid state ionics in Solid Oxide Fuel Cell (SOFC) 
3) Quantum calculations of the effect of magnetic field 

=== Publications ===
1) E .Lee, F. B. Prinz, and W. Cai, ''Enhancing Ionic Conductivity of Bulk Single Crystal YSZ by Tailoring Dopant DIstribution'', Phys. Rev. B (in print) 
2) E. Lee, F. B. Prinz, and W. Cai, ''Kinetic Monte Carlo simulations of oxygen vacancy diffusion in a solid electrolyte: Computing the electrical impedance using the fluctuation–dissipation theorem'', Electrochemistry Communications 12, 223 (2010) 
3) E. Lee, W. Cai, G. Galli, ''Electronic structure calculations in a uniform magnetic field using periodic supercells'', Journal of Computational Physics 226, 1310 (2007) 

=== Contact information ===
Office : building 62, room 339 of LBL 
Email : eunseoklee@lbl.gov

Eunseok Lee

2011-01-05T17:00:44Z

Euniv: /* Publications */

__NOTOC__
== Eunseok Lee ==

Ph.D candidate

=== History ===
Acquiring Ph.D degree nowdays: done! 
Received MS degree from Stanford ME department in Aug 2005 
Joined the group in July 2004 
Registered Stanford ME department in Sep 2003 
Serviced Korean Army from Mar 2001 through May 2003 
Received BS degree from Seoul National University in Feb 2001 

=== Research interests ===
1) Solid state ionics in Solid Oxide Fuel Cell (SOFC) 
2) Quantum calculations of the effect of magnetic field 

=== Publications ===
1) E .Lee, F. B. Prinz, and W. Cai, ''Enhancing Ionic Conductivity of Bulk Single Crystal YSZ by Tailoring Dopant DIstribution'', Phys. Rev. B (in print) 
2) E. Lee, F. B. Prinz, and W. Cai, ''Kinetic Monte Carlo simulations of oxygen vacancy diffusion in a solid electrolyte: Computing the electrical impedance using the fluctuation–dissipation theorem'', Electrochemistry Communications 12, 223 (2010) 
3) E. Lee, W. Cai, G. Galli, ''Electronic structure calculations in a uniform magnetic field using periodic supercells'', Journal of Computational Physics 226, 1310 (2007) 

=== Contact information ===
Office : Durand bldg. #204 
Office Phone : 650-736-0808 
Email : euniv@stanford.edu

Eunseok Lee

2010-08-04T23:38:11Z

Euniv: /* Publications */

__NOTOC__
== Eunseok Lee ==

Ph.D candidate

=== History ===
Acquiring Ph.D degree nowdays: done! 
Received MS degree from Stanford ME department in Aug 2005 
Joined the group in July 2004 
Registered Stanford ME department in Sep 2003 
Serviced Korean Army from Mar 2001 through May 2003 
Received BS degree from Seoul National University in Feb 2001 

=== Research interests ===
1) Solid state ionics in Solid Oxide Fuel Cell (SOFC) 
2) Quantum calculations of the effect of magnetic field 

=== Publications ===
1) E .Lee, F. B. Prinz, and W. Cai, ''Enhancing Ionic Conductivity of Bulk Single Crystal YSZ by Tailoring Dopant DIstribution'',(in review) 
2) E. Lee, F. B. Prinz, and W. Cai, ''Kinetic Monte Carlo simulations of oxygen vacancy diffusion in a solid electrolyte: Computing the electrical impedance using the fluctuation–dissipation theorem'', Electrochemistry Communications 12, 223 (2010) 
3) E. Lee, W. Cai, G. Galli, ''Electronic structure calculations in a uniform magnetic field using periodic supercells'', Journal of Computational Physics 226, 1310 (2007) 

=== Contact information ===
Office : Durand bldg. #204 
Office Phone : 650-736-0808 
Email : euniv@stanford.edu

Eunseok Lee

2010-05-16T23:41:34Z

Euniv: /* History */

__NOTOC__
== Eunseok Lee ==

Ph.D candidate

=== History ===
Acquiring Ph.D degree nowdays: done! 
Received MS degree from Stanford ME department in Aug 2005 
Joined the group in July 2004 
Registered Stanford ME department in Sep 2003 
Serviced Korean Army from Mar 2001 through May 2003 
Received BS degree from Seoul National University in Feb 2001 

=== Research interests ===
1) Solid state ionics in Solid Oxide Fuel Cell (SOFC) 
2) Quantum calculations of the effect of magnetic field 

=== Publications ===
1) E .Lee, F. B. Prinz, and W. Cai, ''Enhancing Ionic Conductivity of Bulk Single Crystal YSZ by Tailoring Dopant DIstribution'',(in preparation) 
2) E. Lee, F. B. Prinz, and W. Cai, ''Kinetic Monte Carlo simulations of oxygen vacancy diffusion in a solid electrolyte: Computing the electrical impedance using the fluctuation–dissipation theorem'', Electrochemistry Communications 12, 223 (2010) 
3) E. Lee, W. Cai, G. Galli, ''Electronic structure calculations in a uniform magnetic field using periodic supercells'', Journal of Computational Physics 226, 1310 (2007) 

=== Contact information ===
Office : Durand bldg. #204 
Office Phone : 650-736-0808 
Email : euniv@stanford.edu

Eunseok Lee

2010-04-21T07:09:01Z

Euniv: /* History */

__NOTOC__
== Eunseok Lee ==

Ph.D candidate

=== History ===
Acquiring Ph.D degree nowdays 
Received MS degree from Stanford ME department in Aug 2005 
Joined the group in July 2004 
Registered Stanford ME department in Sep 2003 
Serviced Korean Army from Mar 2001 through May 2003 
Received BS degree from Seoul National University in Feb 2001 

=== Research interests ===
1) Solid state ionics in Solid Oxide Fuel Cell (SOFC) 
2) Quantum calculations of the effect of magnetic field 

=== Publications ===
1) E .Lee, F. B. Prinz, and W. Cai, ''Enhancing Ionic Conductivity of Bulk Single Crystal YSZ by Tailoring Dopant DIstribution'',(in preparation) 
2) E. Lee, F. B. Prinz, and W. Cai, ''Kinetic Monte Carlo simulations of oxygen vacancy diffusion in a solid electrolyte: Computing the electrical impedance using the fluctuation–dissipation theorem'', Electrochemistry Communications 12, 223 (2010) 
3) E. Lee, W. Cai, G. Galli, ''Electronic structure calculations in a uniform magnetic field using periodic supercells'', Journal of Computational Physics 226, 1310 (2007) 

=== Contact information ===
Office : Durand bldg. #204 
Office Phone : 650-736-0808 
Email : euniv@stanford.edu

Eunseok Lee

2010-04-21T03:20:13Z

Euniv: /* History */

__NOTOC__
== Eunseok Lee ==

Ph.D candidate

=== History ===
Acquiring Ph.D degree nowdays: Defense scheduled on 5/11/2010! 
Received MS degree from Stanford ME department in Aug 2005 
Joined the group in July 2004 
Registered Stanford ME department in Sep 2003 
Serviced Korean Army from Mar 2001 through May 2003 
Received BS degree from Seoul National University in Feb 2001 

=== Research interests ===
1) Solid state ionics in Solid Oxide Fuel Cell (SOFC) 
2) Quantum calculations of the effect of magnetic field 

=== Publications ===
1) E .Lee, F. B. Prinz, and W. Cai, ''Enhancing Ionic Conductivity of Bulk Single Crystal YSZ by Tailoring Dopant DIstribution'',(in preparation) 
2) E. Lee, F. B. Prinz, and W. Cai, ''Kinetic Monte Carlo simulations of oxygen vacancy diffusion in a solid electrolyte: Computing the electrical impedance using the fluctuation–dissipation theorem'', Electrochemistry Communications 12, 223 (2010) 
3) E. Lee, W. Cai, G. Galli, ''Electronic structure calculations in a uniform magnetic field using periodic supercells'', Journal of Computational Physics 226, 1310 (2007) 

=== Contact information ===
Office : Durand bldg. #204 
Office Phone : 650-736-0808 
Email : euniv@stanford.edu

Eunseok Lee

2010-04-21T03:19:23Z

Euniv: /* History */

__NOTOC__
== Eunseok Lee ==

Ph.D candidate

=== History ===
Acquiring Ph.D degree nowdays: Defense on 5/11/2010! 
Received MS degree from Stanford ME department in Aug 2005 
Joined the group in July 2004 
Registered Stanford ME department in Sep 2003 
Serviced Korean Army from Mar 2001 through May 2003 
Received BS degree from Seoul National University in Feb 2001 

=== Research interests ===
1) Solid state ionics in Solid Oxide Fuel Cell (SOFC) 
2) Quantum calculations of the effect of magnetic field 

=== Publications ===
1) E .Lee, F. B. Prinz, and W. Cai, ''Enhancing Ionic Conductivity of Bulk Single Crystal YSZ by Tailoring Dopant DIstribution'',(in preparation) 
2) E. Lee, F. B. Prinz, and W. Cai, ''Kinetic Monte Carlo simulations of oxygen vacancy diffusion in a solid electrolyte: Computing the electrical impedance using the fluctuation–dissipation theorem'', Electrochemistry Communications 12, 223 (2010) 
3) E. Lee, W. Cai, G. Galli, ''Electronic structure calculations in a uniform magnetic field using periodic supercells'', Journal of Computational Physics 226, 1310 (2007) 

=== Contact information ===
Office : Durand bldg. #204 
Office Phone : 650-736-0808 
Email : euniv@stanford.edu

Eunseok Lee

2010-03-27T04:15:05Z

Euniv: /* Publications */

__NOTOC__
== Eunseok Lee ==

Ph.D candidate

=== History ===
Acquiring Ph.D degree nowdays 
Received MS degree from Stanford ME department in Aug 2005 
Joined the group in July 2004 
Registered Stanford ME department in Sep 2003 
Serviced Korean Army from Mar 2001 through May 2003 
Received BS degree from Seoul National University in Feb 2001 

=== Research interests ===
1) Solid state ionics in Solid Oxide Fuel Cell (SOFC) 
2) Quantum calculations of the effect of magnetic field 

=== Publications ===
1) E .Lee, F. B. Prinz, and W. Cai, ''Enhancing Ionic Conductivity of Bulk Single Crystal YSZ by Tailoring Dopant DIstribution'',(in preparation) 
2) E. Lee, F. B. Prinz, and W. Cai, ''Kinetic Monte Carlo simulations of oxygen vacancy diffusion in a solid electrolyte: Computing the electrical impedance using the fluctuation–dissipation theorem'', Electrochemistry Communications 12, 223 (2010) 
3) E. Lee, W. Cai, G. Galli, ''Electronic structure calculations in a uniform magnetic field using periodic supercells'', Journal of Computational Physics 226, 1310 (2007) 

=== Contact information ===
Office : Durand bldg. #204 
Office Phone : 650-736-0808 
Email : euniv@stanford.edu

Eunseok Lee

2010-03-27T04:12:59Z

Euniv: /* Eunseok Lee */

__NOTOC__
== Eunseok Lee ==

Ph.D candidate

=== History ===
Acquiring Ph.D degree nowdays 
Received MS degree from Stanford ME department in Aug 2005 
Joined the group in July 2004 
Registered Stanford ME department in Sep 2003 
Serviced Korean Army from Mar 2001 through May 2003 
Received BS degree from Seoul National University in Feb 2001 

=== Research interests ===
1) Solid state ionics in Solid Oxide Fuel Cell (SOFC) 
2) Quantum calculations of the effect of magnetic field 

=== Publications ===
1) E .Lee, F. B. Prinz, and W. Cai, (in preparation) 
2) E. Lee, F. B. Prinz, and W. Cai, Electrochemistry Communications 12, 223 (2010) 
3) E. Lee, W. Cai, G. Galli, Journal of Computational Physics 226, 1310 (2007) 

=== Contact information ===
Office : Durand bldg. #204 
Office Phone : 650-736-0808 
Email : euniv@stanford.edu

Eunseok Lee

2010-03-27T04:12:37Z

Euniv: /* Eunseok Lee */

__NOTOC__
== Eunseok Lee ==

Ph.D candidate

=== History ===
Acquiring Ph.D degree nowdays 
Received MS degree from Stanford ME department in Aug 2005 
Joined the group in July 2004 
Registered Stanford ME department in Sep 2003 
Serviced Korean Army from Mar 2001 through May 2003 
Received BS degree from Seoul National University in Feb 2001 

=== Research interests ===
1) Solid state ionics in Solid Oxide Fuel Cell (SOFC) 
2) Quantum calculations of the effect of magnetic field 

=== Publications ===
1) E .Lee, F. B. Prinz, and W. Cai, (in preparation)
2) E. Lee, F. B. Prinz, and W. Cai, Electrochemistry Communications 12, 223 (2010)
3) E. Lee, W. Cai, G. Galli, Journal of Computational Physics 226, 1310 (2007)

=== Contact information ===
Office : Durand bldg. #204 
Office Phone : 650-736-0808 
Email : euniv@stanford.edu

Research Meeting Schedule

2010-01-13T22:32:13Z

Euniv: /* Winter 2010 */

===Winter 2010===

Prof. Wei Cai's weekly schedule.

{| class="wikitable" style="text-align:center;"
!width="150pt" | Time
!width="220pt" | Monday
!width="200pt" | Tuesday
!width="200pt" | Wednesday
!width="250pt" | Thursday
!width="250pt" | Friday
|-
|9:00-10:00 || bgcolor="lightgrey" | Hark, Eunseok, Prof Prinz b.w.
| ''work'' || ''work'' || ''work'' || ''work''
|-
|10:00-10:30|| lecture prep || ''work'' || lecture prep
| ''work'' || ''work''
|-
|10:30-11:00|| lecture prep || ''work''
| lecture prep || ''work'' || ''work''
|-
|11:00-11:30|| rowspan="2" | '''ME346A''' || ''work''
| rowspan="2" | '''ME346A'''
| rowspan="2" | '''ME346A office hour'''
| rowspan="2" | (ME346A)
|-
|11:30-12:00 || ''work''
|-
|12:30-1:15 || colspan="5" align="center" bgcolor="lightblue" | lunch break
|-
|1:30-2:05 || Seunghwa || Billy || '''Group Meeting'''
| bgcolor="lightgrey" | Jie (w. Prof. Barnett bi-weekly)
| ''work''
|-
|2:10-2:45 || William || ''work'' || Hark b.w. || Keonwook || ''work''
|-
|2:50-3:25 || Ill RYU || Haneesh || Eunseok || Sylvie || ''work''
|-
|3:30-4:00 || colspan="2" align="center" bgcolor="lightblue" | coffee break
| bgcolor="lightgrey" | McIntyre b.w.
| colspan="2" align="center" bgcolor="lightblue" | coffee break
|-
|4:00-4:35 || Seokwoo || ''work'' || ''work'' || rowspan="2" | '''MC seminar''' || ''work''
|-
|4:40-6:00 || ''work'' || ''work'' || ''work'' || ''work''
|}

Meetings to sign-up

{| class="wikitable" style="text-align:center;"
|-
| width="120pt" |
| width="120pt" |
| width="120pt" |
| width="120pt" |
| width="120pt" |
| width="120pt" |
|-
| colspan="3" |
| colspan="2" |
| colspan="2" | Seminar speaker
|}

Research Meeting Schedule

2010-01-08T00:42:29Z

Euniv: /* Winter 2010 */

===Winter 2010===

Prof. Wei Cai's weekly schedule.

{| class="wikitable" style="text-align:center;"
!width="150pt" | Time
!width="220pt" | Monday
!width="200pt" | Tuesday
!width="200pt" | Wednesday
!width="250pt" | Thursday
!width="250pt" | Friday
|-
|9:00-10:00 || bgcolor="lightgrey" | Hark, Eunseok, Prof Prinz b.w.
| ''work'' || ''work'' || ''work'' || ''work''
|-
|10:00-10:30|| lecture prep || ''work'' || lecture prep
| ''work'' || ''work''
|-
|10:30-11:00|| lecture prep || rowspan="3" | '''Group Meeting'''
| lecture prep || ''work'' || ''work''
|-
|11:00-11:30|| rowspan="2" | '''ME346A''' || rowspan="2" | '''ME346A'''
| rowspan="2" | '''ME346A office hour'''
| rowspan="2" | (ME346A)
|-
|11:30-12:00
|-
|12:30-1:15 || colspan="5" align="center" bgcolor="lightblue" | lunch break
|-
|1:30-2:05 || Seunghwa || Billy ||
| bgcolor="lightgrey" | Jie (w. Prof. Barnett bi-weekly)
| ''work''
|-
|2:10-2:45 || (meeting) || William || Eunseok || Keonwook || ''work''
|-
|2:50-3:25 || Ill RYU || Haneesh || (meeting) || Sylvie || ''work''
|-
|3:30-4:00 || colspan="2" align="center" bgcolor="lightblue" | coffee break
| bgcolor="lightgrey" | McIntyre b.w.
| colspan="2" align="center" bgcolor="lightblue" | coffee break
|-
|4:00-4:35 || ''work'' || ''work'' || ''work'' || rowspan="2" | '''MC seminar''' || ''work''
|-
|4:40-6:00 || ''work'' || ''work'' || ''work'' || ''work''
|}

Meetings to sign-up

{| class="wikitable" style="text-align:center;"
|-
| width="120pt" | Hark b.w.
| width="120pt" | Seokwoo
| width="120pt" |
| width="120pt" |
| width="120pt" |
| width="120pt" |
|-
| colspan="3" |
| colspan="2" |
| colspan="2" | Seminar speaker
|}

VASP terminology

2009-12-08T23:21:12Z

Euniv:

'''Exchange-correlation function'''

LDA: Local density approximation, using explicit analytic function of E_xc

GGA: correction to LDA at large magnitude of gradient in the number density. PBE-GGA, PW91-GGA, ..., attempts to use different form of E_xc

'''Pseudopotential'''

OPW: separation of core region and valance region. valance region is described by a smooth function

Ultrasoft Pseudo potential: even core region is described by a smooth function

PAW: correction to ultrasoft pseudopotential by considering the whole wave function to compensate the discrepancy between localized function and ultrasmooth function in the core region

VASP terminology

2009-12-08T23:19:08Z

Euniv: Created page with 'Exchange-correlation function: LDA: Local density approximation, using explicit analytic function of E_xc GGA: correction to LDA at large magnitude of gradient in the number dens…'

Exchange-correlation function:
LDA: Local density approximation, using explicit analytic function of E_xc
GGA: correction to LDA at large magnitude of gradient in the number density.
- PBE-GGA, PW91-GGA, ..., attempts to use different form of E_xc

Pseudopotential:
OPW: separation of core region and valance region. valance region is described by a smooth function
Ultrasoft Pseudo potential: even core region is described by a smooth function
PAW: correction to ultrasoft pseudopotential by considering the whole wave function to compensate the discrepancy between localized function and ultrasmooth function in the core region

Tutorial:Members Only

2009-12-08T23:12:49Z

Euniv: /* Manuals for Group Members */

== Manuals for Group Members ==

{| class="wikitable" cellpadding="2" style="text-align:center"
|-
!width="500" | ParaDiS
|-
| [[ParaDiS Cylinder Code Manuals ]]
|-
| [[ParaDiS ThinFilm Code Manuals]]
|-
| [[ParaDiS Aniso Code Manuals]]
|}

{| class="wikitable" cellpadding="2" style="text-align:center"
|-
!width="500" | MD++
|-
| [[Foward Flux Sampling in MD++]]
|-
| [[Torsion and Bending PBC in MD++]]
|-
| [[A Polygonal Dislocation Loop in MD++]]
|-
| [[Use of Ewald Summation in MD++]]
|}

{| class="wikitable" cellpadding="2" style="text-align:center"
|-
!width="500" | VASP
|-
| [[VASP Computing Bulk Modulus of Au]]
|-
| [[VASP Computing Bulk Modulus of ZrO2]]
|-
| [[VASP Computing Bulk Modulus of YSZ]]
|-
| [[VASP Computing Density of States of YSZ]]
|-
| [[VASP Computing Generalized Stacking Fault Energy of Au]]
|-
| [[VASP Computing Ideal Shear Strength of Au]]
|-
| [[VASP terminology]]
|}

{| class="wikitable" cellpadding="2" style="text-align:center"
|-
!width="500" | Qbox
|-
| [[Qbox Computing Bulk Modulus of Au]]
|-
| [[Qbox Computing Bulk Modulus of ZrO2]]
|-
| [[Qbox Implemention of Magnetic Field]]
|-
| [[Qbox Generating Pseudopotentials]]
|-
| [[Ab Initio Simulations of Condensed Matter under Arbitrary Magnetic Field]]
|}

{| class="wikitable" cellpadding="2" style="text-align:center"
|-
!width="500" | C++
|-
| [[BOOST Library]]
|-
| [[Install GCC]]
|}

{| class="wikitable" cellpadding="2" style="text-align:center"
|-
!width="500" | LaTeX
|-
| [[TikZ package]]
|-
|}

{| class="wikitable" cellpadding="2" style="text-align:center"
|-
!width="500" | Tools
|-
| [[Atom Eye]]
|}

{| class="wikitable" cellpadding="2" style="text-align:center"
|-
!width="500" | Computers
|-
| [[Libraries in SU-AHPCRC]]
|}

{| class="wikitable" cellpadding="2" style="text-align:center"
|-
!width="500" | Fatigue Literature Review
|-
| [[2D Dislocation Dynamics]]
|-
| [[3D Dislocation Dynamics]]
|}

Research Meeting Schedule

2009-09-25T04:14:14Z

Euniv: /* Autumn 2009 */

===Autumn 2009===

Prof. Wei Cai's weekly schedule.

{| class="wikitable" style="text-align:center;"
!width="150pt" | Time
!width="200pt" | Monday
!width="200pt" | Tuesday
!width="200pt" | Wednesday
!width="200pt" | Thursday
!width="220pt" | Friday
|-
|9:00-10:00 || ''work'' || ''work'' || ''work'' || ''work'' || ''work''
|-
|10:00-10:30|| lecture prep || (meeting) || lecture prep || (meeting)
| rowspan="2" | '''ME80 office hour'''
|-
|10:30-11:00|| lecture prep || rowspan="2" | '''Group Meeting''' || lecture prep || ILL Ryu
|-
|11:00-12:00|| bi-weekly Eunseok, Hark, Prof. Prinz|| ''work'' || ''work'' || ''work''
|-
|12:30-1:15 || colspan="5" align="center" bgcolor="lightgrey" | lunch break
|-
|1:30-2:05 || rowspan="3" | '''ME80''' || rowspan="2" | '''ME80 office hour'''
| rowspan="3" | '''ME80''' || Keonwook || ''work''
|-
|2:10-2:45 || (meeting) || ''work''
|-
|2:50-3:25 || Seok-Woo || (meeting) || ''work''
|-
|3:30-4:00 || colspan="5" align="center" bgcolor="lightgrey" | coffee break
|-
|4:00-4:35 || Seunghwa Ryu || Haneesh || Eunseok || rowspan="2" | '''MC seminar''' || ''work''
|-
|4:40-6:00 || ''work'' || ''work'' || ''work'' || ''work''
|}

Meetings to sign-up

{| class="wikitable" style="text-align:center;"
|-
| width="120pt" |
| width="120pt" |
| width="120pt" |
| width="120pt" |
| width="120pt" | Jie
| width="120pt" | Sylvie
| width="120pt" |
| width="120pt" | Billy
|-
| colspan="2" | Hark (bi-weekly)
| colspan="3" | Jie, Prof. Barnett (bi-weekly)
| colspan="2" | Ibrahim (bi-weekly)
| colspan="2" | Seminar speaker
|}

Use of Ewald Summation in MD++

2009-07-24T23:01:13Z

Euniv: /* Check the accuracy */

MD++: Use of the Ewald Summation 
<DIV>
Eunseok Lee
</DIV>

===Compile===
In MD++, 'the BMB potential (short range interaction) + the Ewald summation (long range interaction)' is implemented. You can download the source code from the repository of MD++, then use 'make' to compile the binary.

<pre>
> make bmb
</pre>
When you complie it please notice that the link to FFTw package is required.

===Parameters===
Following parameters are used.
<pre>
MD++ Ewald_Rcut= 6 # set R_cut
MD++ Ewald_CE_or_PME = 0 # 0:CE, 1:PME
MD++ Ewald_option_Alpha = 1 # Automatic generation of Alpha
#MD++ Ewald_volume_change = 1 # Consider the volume change; only used in PME
MD++ Ewald_precision = 4.05 # Ewald_Alpha = Ewald_precision/Ewald_Rcut
#MD++ Ewald_Alpha = 0.45 # if Ewald_option_Alpha=0, manual input of Ewald_Alpha is necessary
MD++ Ewald_time_ratio = 2.5
#MD++ PME_K1 = 75
#MD++ PME_K2 = 75
#MD++ PME_K3 = 75
#MD++ PME_bsp_n = 10
MD++ Ewald_init # Initialize Ewald
</pre>

===Check the accuracy===
In principle, the Ewald summation must be same regardless of alpha, which just changes the speed of calculation. To check if the Ewald summation is being calculated right, we can print out the energy and the Ewald summation for different Rcut (or alpha). In the source code, <tt>bmb.cpp</tt>, recover the commented out part (line #140 ~ #155), and then recompile. Use 'MD++ eval' in script to calculate the contribution of the Ewlad summation to the total potential energy for different <math>\alpha</math>'s. Use script file, [[Media:yes_Rcut_test.tcl.txt | ysz_Rcut_test.tcl]] (copy this file as scripts/Work/ysz_Rcut_test.tcl), make a directory of 'runs/YSZ_Rcut_Test/', and then run bash script, [[Media:autorun_ysz_Rcut_test.txt | autorun_ysz_Rcut_test]] (copy this file as autorun_ysz_Rcut_test and make it executable). The result is like following.
<pre>
Rcut EPOT EPOT_BMB EPOT_Ewald Ewald_Real Ewald_Rec Ewald_Self
3 -11746.345 2211.16828 -13957.514 -0.9369493 14274.1834 -28230.760
3.5 -11746.901 2210.61300 -13957.514 -11.601195 10251.8818 -24197.794
4 -11757.810 2199.70358 -13957.513 -60.336868 7275.89362 -21173.070
4.5 -11749.271 2208.24295 -13957.514 -188.77258 5051.76529 -18820.507
5 -11735.388 2222.12548 -13957.513 -429.41484 3410.35737 -16938.456
5.5 -11736.027 2221.48641 -13957.513 -790.66055 2231.74371 -15398.596
6 -11736.624 2220.88943 -13957.513 -1256.9764 1414.84287 -14115.380
6.5 -11737.860 2219.65295 -13957.513 -1798.0317 870.099924 -13029.581
7 -11738.553 2218.96011 -13957.513 -2379.3621 520.745745 -12098.897
7.5 -11738.648 2218.86439 -13957.513 -2970.2139 305.004859 -11292.304
8 -11738.994 2218.51979 -13957.514 -3547.4128 176.433772 -10586.535
8.5 -11739.253 2218.26181 -13957.515 -4095.9922 102.274376 -9963.7978
9 -11739.382 2218.14006 -13957.522 -4607.9822 60.7131600 -9410.2535
9.5 -11739.487 2218.06221 -13957.549 -5080.5281 37.9553160 -8914.9770
10 -11739.670 2217.96166 -13957.632 -5514.0766 25.6724522 -8469.2282
10.5 -11739.910 2217.93692 -13957.847 -5910.9586 19.0430761 -8065.9316
11 -11740.415 2217.91699 -13958.332 -6274.4151 15.3808837 -7699.2983
11.5 -11741.411 2217.90135 -13959.312 -6608.0074 13.2410181 -7364.5462
12 -11743.213 2217.89723 -13961.110 -6915.2914 11.8712117 -7057.6901
12.5 -11746.260 2217.89241 -13964.152 -7199.6613 10.8912866 -6775.3825
13 -11751.070 2217.89136 -13968.962 -7464.2854 10.1140953 -6514.7909
13.5 -11758.246 2217.89125 -13976.138 -7712.0839 9.44826301 -6273.5023
14 -11768.429 2217.89085 -13986.320 -7945.7252 8.85377107 -6049.4487
14.5 -11782.276 2217.89084 -14000.167 -8167.6273 8.30735539 -5840.8470
15 -11800.421 2217.89084 -14018.312 -8379.9592 7.79897806 -5646.1521
15.5 -11823.447 2217.89084 -14041.338 -8584.6430 7.32242251 -5464.0181
</pre>

From this result (EPOT_Ewald) we can know that the safe range of R_cut is under about 8.5(A). In this example the size of supercell is 3x3x3. It is known that R_cut=9(A) is enough for 6x6x6 supercell (Courtesy to Hark Lee). Remark: If Ewald_Init is used, the parameter to determine the range of neighbor list, RLIST, is automatically set to R_cut+SKIN.

Use of Ewald Summation in MD++

2009-04-23T06:24:45Z

Euniv: /* Check the accuracy */

VASP Computing Density of States of YSZ

2009-02-20T20:26:16Z

Euniv: /* Result */

===INPUT===
INCAR - 0 ionic relaxation step (actually it calculates 1F step)
<pre>
SYSTEM = YSZ +VAC Calculation (neutral)
ISTART = 0
ISMEAR = 0
IBRION = 2
ALGO=Normal
LREAL= Auto
NPAR = 4
NSIM = 4
NSW = 0
</pre>
POSCAR - use the coordinates of relaxed system, which is result of the above section, 'VASP Computing Bulk Modulus of YSZ'.
<pre>
YSZ
5.22000000000000
1.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 1.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 1.0000000000000000
2 2 7
Direct
0.0219105146249504 0.0190519762346807 0.0219105146249504
0.4780894853750495 0.0190519762346807 0.4780894853750495
0.4880617446449423 0.5050294793354729 0.0119382553550578
0.0119382553550578 0.5050294793354729 0.4880617446449423
0.2500000000000000 0.2546571637060090 0.2500000000000000
0.7500000000000000 0.2629226662196122 0.2500000000000000
0.2500000000000000 0.7621298800855840 0.2500000000000000
0.7500000000000000 0.7767467540645211 0.2500000000000000
0.2500000000000000 0.2629226662196122 0.7500000000000000
0.7500000000000000 0.1057112044998329 0.7500000000000000
0.2500000000000000 0.7767467540645211 0.7500000000000000
</pre>
KPOINTS and POTCAR are same as the ones used in the above section, 'VASP Computing Bulk Modulus of YSZ'.

===Run VASP===
Submit job script, vasp.script on su-ahpcrc. vasp.script is same as the one used in the above section, 'VASP Computing Bulk Modulus of YSZ'.
<pre>
> qsub vasp.script
</pre>

===Result===
[[Image:ind_dos.jpg]]

Fermi Energy is written in OUTCAR file. In this calculation, it is 4.2179 eV and drawn in red line in above figure. Accumulated density of states is given int the below figure.
[[Image:accu_dos.jpg]]

VASP Computing Density of States of YSZ

2009-02-19T23:19:56Z

Euniv: /* Result */

===INPUT===
INCAR - 0 ionic relaxation step (actually it calculates 1F step)
<pre>
SYSTEM = YSZ +VAC Calculation (neutral)
ISTART = 0
ISMEAR = 0
IBRION = 2
ALGO=Normal
LREAL= Auto
NPAR = 4
NSIM = 4
NSW = 0
</pre>
POSCAR - use the coordinates of relaxed system, which is result of the above section, 'VASP Computing Bulk Modulus of YSZ'.
<pre>
YSZ
5.22000000000000
1.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 1.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 1.0000000000000000
2 2 7
Direct
0.0219105146249504 0.0190519762346807 0.0219105146249504
0.4780894853750495 0.0190519762346807 0.4780894853750495
0.4880617446449423 0.5050294793354729 0.0119382553550578
0.0119382553550578 0.5050294793354729 0.4880617446449423
0.2500000000000000 0.2546571637060090 0.2500000000000000
0.7500000000000000 0.2629226662196122 0.2500000000000000
0.2500000000000000 0.7621298800855840 0.2500000000000000
0.7500000000000000 0.7767467540645211 0.2500000000000000
0.2500000000000000 0.2629226662196122 0.7500000000000000
0.7500000000000000 0.1057112044998329 0.7500000000000000
0.2500000000000000 0.7767467540645211 0.7500000000000000
</pre>
KPOINTS and POTCAR are same as the ones used in the above section, 'VASP Computing Bulk Modulus of YSZ'.

===Run VASP===
Submit job script, vasp.script on su-ahpcrc. vasp.script is same as the one used in the above section, 'VASP Computing Bulk Modulus of YSZ'.
<pre>
> qsub vasp.script
</pre>

===Result===
[[Image:ind_dos.jpg]]

Fermi Energy is written OUTCAR file. In this calculation, it is 4.2179 eV and drawn in red line in above figure. Accumulated density of states is given int the below figure.
[[Image:accu_dos.jpg]]

VASP Computing Density of States of YSZ

2009-02-19T23:19:08Z

Euniv: /* Result */

===INPUT===
INCAR - 0 ionic relaxation step (actually it calculates 1F step)
<pre>
SYSTEM = YSZ +VAC Calculation (neutral)
ISTART = 0
ISMEAR = 0
IBRION = 2
ALGO=Normal
LREAL= Auto
NPAR = 4
NSIM = 4
NSW = 0
</pre>
POSCAR - use the coordinates of relaxed system, which is result of the above section, 'VASP Computing Bulk Modulus of YSZ'.
<pre>
YSZ
5.22000000000000
1.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 1.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 1.0000000000000000
2 2 7
Direct
0.0219105146249504 0.0190519762346807 0.0219105146249504
0.4780894853750495 0.0190519762346807 0.4780894853750495
0.4880617446449423 0.5050294793354729 0.0119382553550578
0.0119382553550578 0.5050294793354729 0.4880617446449423
0.2500000000000000 0.2546571637060090 0.2500000000000000
0.7500000000000000 0.2629226662196122 0.2500000000000000
0.2500000000000000 0.7621298800855840 0.2500000000000000
0.7500000000000000 0.7767467540645211 0.2500000000000000
0.2500000000000000 0.2629226662196122 0.7500000000000000
0.7500000000000000 0.1057112044998329 0.7500000000000000
0.2500000000000000 0.7767467540645211 0.7500000000000000
</pre>
KPOINTS and POTCAR are same as the ones used in the above section, 'VASP Computing Bulk Modulus of YSZ'.

===Run VASP===
Submit job script, vasp.script on su-ahpcrc. vasp.script is same as the one used in the above section, 'VASP Computing Bulk Modulus of YSZ'.
<pre>
> qsub vasp.script
</pre>

===Result===
[[Image:ind_dos.jpg]]

Fermi Energy is written OUTCAR file. In this calculation, it is 4.2179 eV and drawn in red line in above figure.
[[Image:accu_dos.jpg]]

VASP Computing Density of States of YSZ

2009-02-19T23:18:40Z

Euniv: /* Result */

===INPUT===
INCAR - 0 ionic relaxation step (actually it calculates 1F step)
<pre>
SYSTEM = YSZ +VAC Calculation (neutral)
ISTART = 0
ISMEAR = 0
IBRION = 2
ALGO=Normal
LREAL= Auto
NPAR = 4
NSIM = 4
NSW = 0
</pre>
POSCAR - use the coordinates of relaxed system, which is result of the above section, 'VASP Computing Bulk Modulus of YSZ'.
<pre>
YSZ
5.22000000000000
1.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 1.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 1.0000000000000000
2 2 7
Direct
0.0219105146249504 0.0190519762346807 0.0219105146249504
0.4780894853750495 0.0190519762346807 0.4780894853750495
0.4880617446449423 0.5050294793354729 0.0119382553550578
0.0119382553550578 0.5050294793354729 0.4880617446449423
0.2500000000000000 0.2546571637060090 0.2500000000000000
0.7500000000000000 0.2629226662196122 0.2500000000000000
0.2500000000000000 0.7621298800855840 0.2500000000000000
0.7500000000000000 0.7767467540645211 0.2500000000000000
0.2500000000000000 0.2629226662196122 0.7500000000000000
0.7500000000000000 0.1057112044998329 0.7500000000000000
0.2500000000000000 0.7767467540645211 0.7500000000000000
</pre>
KPOINTS and POTCAR are same as the ones used in the above section, 'VASP Computing Bulk Modulus of YSZ'.

===Run VASP===
Submit job script, vasp.script on su-ahpcrc. vasp.script is same as the one used in the above section, 'VASP Computing Bulk Modulus of YSZ'.
<pre>
> qsub vasp.script
</pre>

===Result===
[[Image:ind_dos.jpg]]
Fermi Energy is written OUTCAR file. In this calculation, it is 4.2179 eV and drawn in red line in above figure.
[[Image:accu_dos.jpg]]

VASP Computing Density of States of YSZ

2009-02-19T23:17:49Z

Euniv: /* Result */

===INPUT===
INCAR - 0 ionic relaxation step (actually it calculates 1F step)
<pre>
SYSTEM = YSZ +VAC Calculation (neutral)
ISTART = 0
ISMEAR = 0
IBRION = 2
ALGO=Normal
LREAL= Auto
NPAR = 4
NSIM = 4
NSW = 0
</pre>
POSCAR - use the coordinates of relaxed system, which is result of the above section, 'VASP Computing Bulk Modulus of YSZ'.
<pre>
YSZ
5.22000000000000
1.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 1.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 1.0000000000000000
2 2 7
Direct
0.0219105146249504 0.0190519762346807 0.0219105146249504
0.4780894853750495 0.0190519762346807 0.4780894853750495
0.4880617446449423 0.5050294793354729 0.0119382553550578
0.0119382553550578 0.5050294793354729 0.4880617446449423
0.2500000000000000 0.2546571637060090 0.2500000000000000
0.7500000000000000 0.2629226662196122 0.2500000000000000
0.2500000000000000 0.7621298800855840 0.2500000000000000
0.7500000000000000 0.7767467540645211 0.2500000000000000
0.2500000000000000 0.2629226662196122 0.7500000000000000
0.7500000000000000 0.1057112044998329 0.7500000000000000
0.2500000000000000 0.7767467540645211 0.7500000000000000
</pre>
KPOINTS and POTCAR are same as the ones used in the above section, 'VASP Computing Bulk Modulus of YSZ'.

===Run VASP===
Submit job script, vasp.script on su-ahpcrc. vasp.script is same as the one used in the above section, 'VASP Computing Bulk Modulus of YSZ'.
<pre>
> qsub vasp.script
</pre>

===Result===
[[Image:ind_dos.jpg]] Fermi Energy is written OUTCAR file. In this calculation, it is 4.2179 eV
[[Image:accu_dos.jpg]]

File:Ind dos.jpg

2009-02-19T23:16:53Z

Euniv:

VASP Computing Density of States of YSZ

2009-02-19T23:16:24Z

Euniv: /* Result */

File:Accu dos.jpg

2009-02-19T23:15:57Z

Euniv:

File:Dos.jpg

2009-02-19T23:15:14Z

Euniv: uploaded a new version of "Image:Dos.jpg": Reverted to version as of 20:44, 19 February 2009

File:Dos.jpg

2009-02-19T23:14:47Z

Euniv: uploaded a new version of "Image:Dos.jpg"

File:Dos.jpg

2009-02-19T23:13:23Z

Euniv: uploaded a new version of "Image:Dos.jpg"

VASP Computing Density of States of YSZ

2009-02-19T23:12:44Z

Euniv: /* Result */