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EnglishWe present a variational pseudo self-interaction correction density functional approach (VPSIC) to the ab initio theoretical description of correlated solids and molecules. The approach generalizes previous nonvariational versions based on plane waves (pseudo self-interaction correction) or atomic orbital (atomic self-interaction correction). The VPSIC approach provides well-defined total energies and forces and enables structural optimization and dynamics, aside from providing high-quality electronic-structure-related properties as the previous methods. A variety of demanding test cases, including nonmagnetic and magnetic correlated oxides (e. g., manganites and d(1) titanates) and a large database of molecules, indicate a high accuracy of the method in predicting structural and electronic properties. This represents a considerable improvement over standard local density functionals at a similar computational cost.
Variational pseudo-self-interaction-corrected density functional approach to the ab initio description of correlated solids and molecules / Filippetti, A; Pemmaraju, Cd; Sanvito, S; Delugas, Pietro Davide; Puggioni, D; Fiorentini, V.. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 84:19(2011).
| Titolo: | Variational pseudo-self-interaction-corrected density functional approach to the ab initio description of correlated solids and molecules | |
| Autori: | Filippetti, A; Pemmaraju, Cd; Sanvito, S; Delugas, Pietro Davide; Puggioni, D; Fiorentini, V. | |
| Rivista: | ||
| Data di pubblicazione: | 2011 | |
| Volume: | 84 | |
| Fascicolo: | 19 | |
| Numero di Articolo: | 195127 | |
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1103/PhysRevB.84.195127 | |
| URL: | http://doi.org/10.1103/PhysRevB.84.195127 | |
| Appare nelle tipologie: | 1.1 Journal article |
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http://hdl.handle.net/20.500.11767/33063
