A scheme for the a posteriori symmetrization of a set of localized Wannier functions is presented and illustrated with some examples. The method has been implemented in the periodic code CRYSTAL using the LCAO approach and it is shown that they can be useful in the computational implementation of periodic local correlation methods. The resulting functions feature very accurate symmetry correspondences without a significant loss of the original localization properties.
Symmetry-adapted Localized Wannier Functions suitable for periodic local correlation methods
CASASSA, Silvia Maria;PISANI, Cesare
2006-01-01
Abstract
A scheme for the a posteriori symmetrization of a set of localized Wannier functions is presented and illustrated with some examples. The method has been implemented in the periodic code CRYSTAL using the LCAO approach and it is shown that they can be useful in the computational implementation of periodic local correlation methods. The resulting functions feature very accurate symmetry correspondences without a significant loss of the original localization properties.
File in questo prodotto:
| File | Dimensione | Formato | |
|---|---|---|---|
|
145815.pdf
Accesso riservato
Tipo di file:
POSTPRINT (VERSIONE FINALE DELL’AUTORE)
Dimensione
490.21 kB
Formato
Adobe PDF
|
490.21 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.
