http://www.cnr.it/ontology/cnr/individuo/prodotto/ID1846
Maximally localized Wannier functions constructed from projector-augmented waves or ultrasoft pseudopotentials (Articolo in rivista)
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- Maximally localized Wannier functions constructed from projector-augmented waves or ultrasoft pseudopotentials (Articolo in rivista) (literal)
- Anno
- 2007-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1088/0953-8984/19/3/036215 (literal)
- Alternative label
Ferretti, A; Calzolari, A; Bonferroni, B; Di Felice, R (2007)
Maximally localized Wannier functions constructed from projector-augmented waves or ultrasoft pseudopotentials
in Journal of physics. Condensed matter (Print); IOP Publishing Ltd., Bristol BS1 6BE (Regno Unito)
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- Ferretti, A; Calzolari, A; Bonferroni, B; Di Felice, R (literal)
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- ISI Web of Science (WOS) (literal)
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- Univ Modena & Reggio Emilia, Dipartimento Fis, INFM, CNR,Natl Ctr Nanostruct & Biosyst,S3, I-41100 Modena, Italy (literal)
- Titolo
- Maximally localized Wannier functions constructed from projector-augmented waves or ultrasoft pseudopotentials (literal)
- Abstract
- We report a theoretical scheme that enables the calculation of maximally localized Wannier functions within the formalism of projector-augmented waves (PAW), which also includes the ultrasoft pseudopotential (USPP) approach. We give a description of the basic underlying formalism and explicitly write out all the required matrix elements using the common ingredients of the PAW/USPP theory. We report an implementation of the method in a form suitable for accepting the input electronic structure from USPP plane-wave DFT simulations. We apply the method to the calculation of Wannier functions, dipole moments and spontaneous polarizations for a range of test cases. A comparison with norm-conserving pseudopotentials is reported as a benchmark. (literal)
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