dc.contributor.author | SANVITO, STEFANO | en |
dc.contributor.author | PEMMARAJU, SRI | en |
dc.date.accessioned | 2012-01-06T11:54:02Z | |
dc.date.available | 2012-01-06T11:54:02Z | |
dc.date.issued | 2011 | en |
dc.date.submitted | 2011 | en |
dc.identifier.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 | en |
dc.identifier.other | Y | en |
dc.description | PUBLISHED | en |
dc.description.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. | en |
dc.description.sponsorship | Work supported by the European Union FP7 project under Grants Agreement No. 233553 (Project ATHENA) and No. 228989 (Project OxIDes); by the Seed Project NEWDFESCM of the Italian Institute of Technology; by PRIN 2008 Project 2-DEG FOXI of the Italian Ministry of University and Research (MIUR); and by Fondazione Banco di Sardegna under a 2010 grant. Part of this work was carried out by A.F. and V.F. at the 2010 AQUIFER program of ICMR-UCSB in L'Aquila. Calculations were performed at CASPUR Rome, Cybersar Cagliari. C.D.P. and S.S. acknowledge Science Foundation of Ireland (Grant No. 07/IN.1/I945) for additional financial support. Additional computational resources have been provided by the Trinity Center for High Performance Computing. | en |
dc.format.extent | 195127 | en |
dc.language.iso | en | en |
dc.relation.ispartofseries | Physical Review B | en |
dc.relation.ispartofseries | 84 | en |
dc.relation.ispartofseries | 19 | en |
dc.rights | Y | en |
dc.subject | Condensed matter physics | en |
dc.subject | ELECTRONIC-STRUCTURE | en |
dc.subject | DERIVATIVE DISCONTINUITIES | en |
dc.subject | HEISENBERG MODEL | en |
dc.subject | MOTT INSULATOR | en |
dc.subject | PSEUDOPOTENTIALS | en |
dc.title | Variational pseudo-self-interaction-corrected density functional approach to the ab initio description of correlated solids and molecules | en |
dc.type | Journal Article | en |
dc.type.supercollection | scholarly_publications | en |
dc.type.supercollection | refereed_publications | en |
dc.identifier.peoplefinderurl | http://people.tcd.ie/sanvitos | en |
dc.identifier.rssinternalid | 76547 | en |
dc.identifier.doi | http://dx.doi.org/10.1103/PhysRevB.84.195127 | en |
dc.relation.ecprojectid | info:eu-repo/grantAgreement/EC/FP7/228989 | |
dc.relation.ecprojectid | info:eu-repo/grantAgreement/EC/FP7/07/IN.1/I945 | |
dc.rights.ecaccessrights | OpenAccess | |
dc.subject.TCDTheme | Nanoscience & Materials | en |
dc.contributor.sponsor | European Commission | en |
dc.contributor.sponsorGrantNumber | 233553 | en |
dc.contributor.sponsor | European Commission | en |
dc.contributor.sponsorGrantNumber | 228989 | en |
dc.contributor.sponsor | Science Foundation Ireland (SFI) | en |
dc.contributor.sponsorGrantNumber | 07/IN.1/I945 | en |
dc.identifier.uri | http://hdl.handle.net/2262/61531 | |