The reliability of the widespread practice of calculating the optical properties of solids using pseudo wavefunctions instead of the true electron wavefunctions has been tested in the case of bulk GaAs. Pseudopotential calculations of the imaginary part of the dielectric function — where the matrix elements of the momentum operator are calculated between pseudo wavefunctions — have been compared with all-electron full-potential linear muffin-tin orbital calculations where the true wavefunctions are used. No evidence has been found of differences due to the different sets of wavefunctions employed in the two approaches.
Monachesi, P., Marini, A., Onida, G., Palummo, M., DEL SOLE, R. (2001). All-electron versus pseudopotential calculation of optical properties: The case of GaAs. PHYSICA STATUS SOLIDI. A, APPLICATIONS AND MATERIALS SCIENCE, 184(1), 101-104 [10.1002/1521-396X(200103)184:1<101::AID-PSSA101>3.0.CO;2-T].
All-electron versus pseudopotential calculation of optical properties: The case of GaAs
MARINI, ANNIBALE;ONIDA, GIOVANNI;PALUMMO, MAURIZIA;DEL SOLE, RODOLFO
2001-01-01
Abstract
The reliability of the widespread practice of calculating the optical properties of solids using pseudo wavefunctions instead of the true electron wavefunctions has been tested in the case of bulk GaAs. Pseudopotential calculations of the imaginary part of the dielectric function — where the matrix elements of the momentum operator are calculated between pseudo wavefunctions — have been compared with all-electron full-potential linear muffin-tin orbital calculations where the true wavefunctions are used. No evidence has been found of differences due to the different sets of wavefunctions employed in the two approaches.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
