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.

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). [10.1103/PhysRevB.84.195127]

Variational pseudo-self-interaction-corrected density functional approach to the ab initio description of correlated solids and molecules

DELUGAS, Pietro Davide;
2011

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.
84
19
195127
http://doi.org/10.1103/PhysRevB.84.195127
Filippetti, A; Pemmaraju, Cd; Sanvito, S; Delugas, Pietro Davide; Puggioni, D; Fiorentini, V.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/33063
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