We present density-functional perturbation theory for electric field perturbations and ultra-soft pseudopotentials. Applications to benzene and anthracene molecules and surfaces are reported as examples. We point out several issues concerning the evaluation of the polarizability of molecules and slabs with periodic boundary conditions.
Electric fields with ultrasoft pseudo-potentials: applications to benzene and anthracene
Dal Corso, Andrea
2004-01-01
Abstract
We present density-functional perturbation theory for electric field perturbations and ultra-soft pseudopotentials. Applications to benzene and anthracene molecules and surfaces are reported as examples. We point out several issues concerning the evaluation of the polarizability of molecules and slabs with periodic boundary conditions.File in questo prodotto:
File | Dimensione | Formato | |
---|---|---|---|
JCP09934.pdf
non disponibili
Licenza:
Non specificato
Dimensione
276.62 kB
Formato
Adobe PDF
|
276.62 kB | Adobe PDF | Visualizza/Apri Richiedi una copia |
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.