The University of Dublin | Trinity College -- Ollscoil Átha Cliath | Coláiste na Tríonóide
Trinity's Access to Research Archive
Home :: Log In :: Submit :: Alerts ::

TARA >
School of Physics >
Physics >
Physics (Scholarly Publications) >

Please use this identifier to cite or link to this item: http://hdl.handle.net/2262/59500

Title: A variational pseudo-self-interaction correction approach: ab-initio description of correlated oxides and molecules
Author: PEMMARAJU, SRI CHAITANYA
SANVITO, STEFANO
Sponsor: 
Name Grant Number
233553
228989

Author's Homepage: http://people.tcd.ie/sanvitos
http://people.tcd.ie/pemmarsc
Keywords: Condensed matter physics
pseudo self-interaction correction (VPSIC)
Issue Date: 2011
Citation: A. Filippetti, C. D. Pemmaraju, P. Delugas, D. Puggioni, V. Fiorentini, S. Sanvito, A variational pseudo-self-interaction correction approach: ab-initio description of correlated oxides and molecules, 2011
Abstract: We present a fully variational generalization of the pseudo self-interaction correction (VPSIC) approach previously presented in two implementations based on plane-waves and atomic orbital basis set, known as PSIC and ASIC, respectively. The new method is essentially equivalent to the previous version for what concern the electronic properties, but it can be exploited to calculate total-energy derived properties as well, such as forces and structural optimization. We apply the method to a variety of test cases including both non-magnetic and magnetic correlated oxides and molecules, showing a generally good accuracy in the description of both structural and electronic properties.
Description: SUBMITTED
URI: http://hdl.handle.net/2262/59500
Related links: http://arxiv.org/abs/1106.5993
Access: OpenAccess
Appears in Collections:Physics (Scholarly Publications)

Files in This Item:

File Description SizeFormat
A variational pseudo-self-interaction correction approach- ab-initio description of correlated oxides and molecules.pdfPre-print (author's copy) - Non-Peer Reviewed791.16 kBAdobe PDFView/Open


This item is protected by original copyright


Please note: There is a known bug in some browsers that causes an error when a user tries to view large pdf file within the browser window. If you receive the message "The file is damaged and could not be repaired", please try one of the solutions linked below based on the browser you are using.

Items in TARA are protected by copyright, with all rights reserved, unless otherwise indicated.

 

Valid XHTML 1.0! DSpace Software Copyright © 2002-2010  Duraspace - Feedback