Seniority based energy renormalization group (Ω-ERG) approach in quantum chemistry: Initial formulation and application to potential energy surfaces

59 pags; 9 figs., 7 tabs.

Detalles Bibliográficos
Autores: Bytautas, Laimutis, Dukelsky, Jorge
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2018
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/204019
Acceso en línea:http://hdl.handle.net/10261/204019
Access Level:acceso abierto
Palabra clave:Ab initio quantum chemistry
Electronic structure
Configuration interactions
Potential energy surfaces
Excited states
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spelling Seniority based energy renormalization group (Ω-ERG) approach in quantum chemistry: Initial formulation and application to potential energy surfacesBytautas, LaimutisDukelsky, JorgeAb initio quantum chemistryElectronic structureConfiguration interactionsPotential energy surfacesExcited states59 pags; 9 figs., 7 tabs.This investigation combines the concept of the seniority number Ω (defined as the total number of singly occupied orbitals in a determinant) with the energy renormalization group (ERG) approach to obtain the lowest-energy electronic states on molecular potential energy surfaces. The proposed Ω-ERG method uses Slater determinants that are ordered according to seniority number Ω in ascending order. In the Ω-ERG procedure, the active system consists of M (N-electron) states and K additional complement (N-electron) states (complement-system). Among the M states in the active system the lowest-energy m states represent target states of interest (target-states), thus m ≤ M. The environment consists of Full Configuration Interaction (FCI) determinants that represent a reservoir from which the complement-states K are being selected. The goal of the Ω-ERG procedure is to obtain lowest-energy target states m of FCI quality in an iterative way at a reduced computational cost. In general, the convergence rate of Ω-ERG energies towards FCI values depends on m and M, thus, the notation Ω-ERG(m, M) is used. It is found that the Ω-ERG(m, M) method can be very effective for calculating lowest-energy m (ground and excited) target states when a sufficiently large number of sweeps is used. We find that the fastest convergence is observed when M > m. The performance of the Ω-ERG(m, M) procedure in describing strongly correlated molecular systems has been illustrated by examining bond-breaking processes in N2, H8, H2O and C2. The present, proof-of-principle study yields encouraging results for calculating multiple electronic states on potential energy surfaces with near Full CI quality.L.B. gratefully acknowledges the computational resources of the theoretical chemistry group in the Department of Chemistry at Iowa State University. J.D. is supported by Grant No. FIS2015-63770-P (MINECO/FEDER).Peer reviewedElsevierIowa State UniversityMinisterio de Economía y Competitividad (España)Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202020202018info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Postprintinfo:eu-repo/semantics/acceptedVersionhttp://hdl.handle.net/10261/204019reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2015-63770-Phttps://doi.org/10.1016/j.comptc.2018.08.011Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2040192026-05-22T06:33:51Z
dc.title.none.fl_str_mv Seniority based energy renormalization group (Ω-ERG) approach in quantum chemistry: Initial formulation and application to potential energy surfaces
title Seniority based energy renormalization group (Ω-ERG) approach in quantum chemistry: Initial formulation and application to potential energy surfaces
spellingShingle Seniority based energy renormalization group (Ω-ERG) approach in quantum chemistry: Initial formulation and application to potential energy surfaces
Bytautas, Laimutis
Ab initio quantum chemistry
Electronic structure
Configuration interactions
Potential energy surfaces
Excited states
title_short Seniority based energy renormalization group (Ω-ERG) approach in quantum chemistry: Initial formulation and application to potential energy surfaces
title_full Seniority based energy renormalization group (Ω-ERG) approach in quantum chemistry: Initial formulation and application to potential energy surfaces
title_fullStr Seniority based energy renormalization group (Ω-ERG) approach in quantum chemistry: Initial formulation and application to potential energy surfaces
title_full_unstemmed Seniority based energy renormalization group (Ω-ERG) approach in quantum chemistry: Initial formulation and application to potential energy surfaces
title_sort Seniority based energy renormalization group (Ω-ERG) approach in quantum chemistry: Initial formulation and application to potential energy surfaces
dc.creator.none.fl_str_mv Bytautas, Laimutis
Dukelsky, Jorge
author Bytautas, Laimutis
author_facet Bytautas, Laimutis
Dukelsky, Jorge
author_role author
author2 Dukelsky, Jorge
author2_role author
dc.contributor.none.fl_str_mv Iowa State University
Ministerio de Economía y Competitividad (España)
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Ab initio quantum chemistry
Electronic structure
Configuration interactions
Potential energy surfaces
Excited states
topic Ab initio quantum chemistry
Electronic structure
Configuration interactions
Potential energy surfaces
Excited states
description 59 pags; 9 figs., 7 tabs.
publishDate 2018
dc.date.none.fl_str_mv 2018
2020
2020
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Postprint
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/204019
url http://hdl.handle.net/10261/204019
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2015-63770-P
https://doi.org/10.1016/j.comptc.2018.08.011
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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