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Please use this identifier to cite or link to this item: http://hdl.handle.net/2262/61531

Title: Variational pseudo-self-interaction-corrected density functional approach to the ab initio description of correlated solids and molecules
Author: SANVITO, STEFANO
Sponsor: 
Name Grant Number
233553
228989
07/IN.1/I945

Author's Homepage: http://people.tcd.ie/sanvitos
Keywords: Condensed matter physics
ELECTRONIC-STRUCTURE
DERIVATIVE DISCONTINUITIES
HEISENBERG MODEL
MOTT INSULATOR
PSEUDOPOTENTIALS
Issue Date: 2011
Citation: 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, 195127
Series/Report no.: Physical Review B
84
19
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.
Description: PUBLISHED
URI: http://hdl.handle.net/2262/61531
Access: OpenAccess
Appears in Collections:Physics (Scholarly Publications)

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