VASP terminology: Difference between revisions
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m (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…') |
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Exchange-correlation function |
'''Exchange-correlation function''' |
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LDA: Local density approximation, using explicit analytic function of E_xc |
LDA: Local density approximation, using explicit analytic function of E_xc |
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- PBE-GGA, PW91-GGA, ..., attempts to use different form of E_xc |
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OPW: separation of core region and valance region. valance region is described by a smooth function |
OPW: separation of core region and valance region. valance region is described by a smooth function |
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Ultrasoft Pseudo potential: even core region is described by a smooth function |
Ultrasoft Pseudo potential: even core region is described by a smooth function |
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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 |
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 |
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Latest revision as of 23:21, 8 December 2009
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