Variational pseudo-self-interaction-corrected density functional approach to the ab initio description of correlated solids and molecules
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2011Access:
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A. Filippetti, C. D. Pemmaraju, S. Sanvito, P. Delugas, D. Puggioni, and Vincenzo Fiorentini, Variational pseudo-self-interaction-corrected density functional approach to the ab initio description of correlated solids and molecules, Physical Review B, 84, 19, 2011, 195127Download Item:
Variational pseudo-self-interaction-corrected density functional approach to the ab initio description of correlated solids and molecules.pdf (Published (publisher's copy) - Peer Reviewed) 4.478Mb
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.
Sponsor
Grant Number
European Commission
233553
European Commission
228989
Science Foundation Ireland (SFI)
07/IN.1/I945
Author's Homepage:
http://people.tcd.ie/sanvitosDescription:
PUBLISHED
Author: SANVITO, STEFANO; PEMMARAJU, SRI
Sponsor:
European CommissionEuropean Commission
Science Foundation Ireland (SFI)
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Series/Report no:
Physical Review B84
19
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Full text availableSubject:
Condensed matter physics, ELECTRONIC-STRUCTURE, DERIVATIVE DISCONTINUITIES, HEISENBERG MODEL, MOTT INSULATOR, PSEUDOPOTENTIALSSubject (TCD):
Nanoscience & MaterialsDOI:
http://dx.doi.org/10.1103/PhysRevB.84.195127The following license files are associated with this item: