Variational pseudo-self-interaction-corrected density functional approach to the ab initio description of correlated solids and molecules (Articolo in rivista)

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  • Variational pseudo-self-interaction-corrected density functional approach to the ab initio description of correlated solids and molecules (Articolo in rivista) (literal)
Anno
  • 2011-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1103/PhysRevB.84.195127 (literal)
Alternative label
  • Filippetti, A (Filippetti, A.)[ 1,2 ] ; Pemmaraju, CD (Pemmaraju, C. D.)[ 3,4 ] ; Sanvito, S (Sanvito, S.)[ 3,4 ] ; Delugas, P (Delugas, P.)[ 1,2 ] ; Puggioni, D (Puggioni, D.)[ 1,2 ] ; Fiorentini, V (Fiorentini, Vincenzo)[ 1,2 ] (2011)
    Variational pseudo-self-interaction-corrected density functional approach to the ab initio description of correlated solids and molecules
    in Physical review. B, Condensed matter and materials physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Filippetti, A (Filippetti, A.)[ 1,2 ] ; Pemmaraju, CD (Pemmaraju, C. D.)[ 3,4 ] ; Sanvito, S (Sanvito, S.)[ 3,4 ] ; Delugas, P (Delugas, P.)[ 1,2 ] ; Puggioni, D (Puggioni, D.)[ 1,2 ] ; Fiorentini, V (Fiorentini, Vincenzo)[ 1,2 ] (literal)
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  • 84 (literal)
Rivista
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  • 19 (literal)
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  • [ 1 ] UOS Cagliari SLACS, CNR IOM, I-09042 Monserrato, CA, Italy [ 2 ] Univ Cagliari, Dipartimento Fis, I-09042 Monserrato, CA, Italy [ 3 ] Trinity Coll Dublin, Sch Phys, Dublin 2, Ireland [ 4 ] Trinity Coll Dublin, CRANN, Dublin 2, Ireland (literal)
Titolo
  • Variational pseudo-self-interaction-corrected density functional approach to the ab initio description of correlated solids and molecules (literal)
Abstract
  • We 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. (literal)
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