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dc.contributor.authorRoncero, Octavio-
dc.contributor.authorLara Castells, María Pilar de-
dc.contributor.authorVillarreal, Pablo-
dc.contributor.authorFlores, F.-
dc.contributor.authorOrtega, J.-
dc.contributor.authorPaniagua, Miguel-
dc.contributor.authorAguado, Alfredo-
dc.identifier.citationJournal of Chemical Physics 129(18): 184104 (2008)en_US
dc.description12 pages, 9 figures.-- PACS nrs.: 31.15.eg; 33.15.Bh; 31.15.xr; 31.15.vn; 31.50.Df; 34.20.Cf.en_US
dc.description.abstractA new embedding method to include local correlation in large systems is proposed. In this method the density of the whole system, calculated via density functional theory approaches, is partitioned in two pieces, one corresponding to the subsystem of interest and the rest to the environment. In the second step, an embedding potential is obtained iteratively using as a driving force the self-repulsion due to the density difference, in a similar form as proposed by Zhao et al. [Phys. Rev. A 50, 2138 (1994)], to obtain the “exact” exchange-correlation functional. Such potential is added to the Fock equation to build the localized molecular orbitals which are further used to include the local electronic correlation in the subsystem of interest. This method is an alternative to the previous DFT-based embedding methods first proposed by Wesolowski and Washell [J. Phys. Chem. 97, 8050 (1993)] and after enhanced by Govind et al. [J. Chem. Phys. 110, 7677 (1999)] and adapted to metal extended systems, which use density functionals to describe the kinetic energy contribution to the embedding potential, whose precise form has been largely treated in the literature and its crucial role is discussed here. The method is applied to hydrogen chains and its van der Waals interaction with H2. The results obtained are in very good agreement with exact calculations performed on the whole system, which demonstrates that the method proposed is a very promising route to introduce correlation in large systems.en_US
dc.description.sponsorshipThis work has been supported by Comunidad Autónoma de Madrid (CAM) under Grant No. S-0505/MAT/0303 and by the Ministerio de Ciencia e Innovación under Project Nos. CTQ2007-62898, FIS2007-62006, CTQ2007-63332, and MAT2007-60966. M.P.L.C. acknowledges the support by MEC-CSIC Project No. 2007501004.en_US
dc.format.extent913650 bytes-
dc.publisherAmerican Institute of Physicsen_US
dc.subjectDensity functional theoryen_US
dc.subjectElectron correlationsen_US
dc.subjectHF calculationsen_US
dc.subjectHydrogen neutral moleculesen_US
dc.subjectLocalised statesen_US
dc.subjectMolecular electronic statesen_US
dc.subjectPotential energy surfacesen_US
dc.subjectvan der Waals forcesen_US
dc.subject[PACS] Exchange-correlation functionals (in current density functional theory) (atoms and molecules)en_US
dc.subject[PACS] General molecular conformation and symmetry; stereochemistryen_US
dc.subject[PACS] Self-consistent-field methods in atomic and molecular physicsen_US
dc.subject[PACS] Electron correlation calculations for diatomic moleculesen_US
dc.subject[PACS] Potential energy surfaces for excited electronic states (atoms and molecules)en_US
dc.subject[PACS] Interatomic potentials and forcesen_US
dc.titleAn inversion technique for the calculation of embedding potentialsen_US
dc.description.peerreviewedPeer revieweden_US
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