A full-configuration-interaction nuclear orbital approach and application for doped He clusters

12 págs.; 2 figs.; PACS: 31.15.A, 31.15.bw, 31.15.ve, 31.15.vj, 31.50.Bc, 31.50.Df, 33.15.Fm, 33.20.Vq

Bibliographic Details
Authors: Lara Castells, María Pilar de, Aguirre, Néstor F., Delgado Barrio, Gerardo, Villarreal, Pablo, Mitrushchenkov, Alexander O.
Format: article
Status:Published version
Publication Date:2015
Country:España
Institution:Consejo Superior de Investigaciones Científicas (CSIC)
Repository:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/134689
Online Access:http://hdl.handle.net/10261/134689
Access Level:Open access
Keyword:Full Configuration Interaction
Quantum solvents
Electronic structure
Raman spectra
Microscopic superfluidity
Potential energy surfaces
Weakly bounded clusters
He nanodroplets
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spelling A full-configuration-interaction nuclear orbital approach and application for doped He clustersLara Castells, María Pilar deAguirre, Néstor F.Delgado Barrio, GerardoVillarreal, PabloMitrushchenkov, Alexander O.Full Configuration InteractionQuantum solventsElectronic structureRaman spectraMicroscopic superfluidityPotential energy surfacesWeakly bounded clustersHe nanodroplets12 págs.; 2 figs.; PACS: 31.15.A, 31.15.bw, 31.15.ve, 31.15.vj, 31.50.Bc, 31.50.Df, 33.15.Fm, 33.20.VqAn efficient full-configuration-interaction ¿nuclear orbital¿ treatment was developed as a benchmark quantum-chemistry-like method to calculate, ground and excited, fermionic ¿solvent¿ wave-functions and applied to 3HeN clusters with atomic or molecular impurities [J. Chem. Phys. (Communication) 125, 221101 (2006)]. The main difficulty in handling doped 3HeN clusters lies in the Fermi-Dirac nuclear statistics, the wide amplitudes of the He-dopant and He-He motions, and the hard-core He-He interaction at short distances. This paper overviews the theoretical approach and its recent applications to energetic, structural and spectroscopic aspects of different dopant-3HeN clusters. Preliminary results by using the latest version of the FCI-NO computational implementation, to bosonic Cl2(X)-(4He)N clusters, are also shown. © 2015 AIP PublishingThis work has been partially supported by CSIC-CM, MICINN-CSIC, and CICYT (Spain) under projects CCG08-CSIC/ESP-3680, 2007501004, and FIS2007-62006. The calculations presented here were performed at CESGA (the SuperComputer Center of Galicia), and the IFF Computer Center (CTI,CSIC).Peer ReviewedAmerican Institute of PhysicsCentro de Supercomputación de GaliciaComisión Interministerial de Ciencia y Tecnología, CICYT (España)Ministerio de Ciencia e Innovación (España)Consejo Superior de Investigaciones Científicas (España)Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2016201620152016info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/134689reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Ingléshttp://dx.doi.org/10.1063/1.4906632Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/1346892026-05-22T06:33:51Z
dc.title.none.fl_str_mv A full-configuration-interaction nuclear orbital approach and application for doped He clusters
title A full-configuration-interaction nuclear orbital approach and application for doped He clusters
spellingShingle A full-configuration-interaction nuclear orbital approach and application for doped He clusters
Lara Castells, María Pilar de
Full Configuration Interaction
Quantum solvents
Electronic structure
Raman spectra
Microscopic superfluidity
Potential energy surfaces
Weakly bounded clusters
He nanodroplets
title_short A full-configuration-interaction nuclear orbital approach and application for doped He clusters
title_full A full-configuration-interaction nuclear orbital approach and application for doped He clusters
title_fullStr A full-configuration-interaction nuclear orbital approach and application for doped He clusters
title_full_unstemmed A full-configuration-interaction nuclear orbital approach and application for doped He clusters
title_sort A full-configuration-interaction nuclear orbital approach and application for doped He clusters
dc.creator.none.fl_str_mv Lara Castells, María Pilar de
Aguirre, Néstor F.
Delgado Barrio, Gerardo
Villarreal, Pablo
Mitrushchenkov, Alexander O.
author Lara Castells, María Pilar de
author_facet Lara Castells, María Pilar de
Aguirre, Néstor F.
Delgado Barrio, Gerardo
Villarreal, Pablo
Mitrushchenkov, Alexander O.
author_role author
author2 Aguirre, Néstor F.
Delgado Barrio, Gerardo
Villarreal, Pablo
Mitrushchenkov, Alexander O.
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Centro de Supercomputación de Galicia
Comisión Interministerial de Ciencia y Tecnología, CICYT (España)
Ministerio de Ciencia e Innovación (España)
Consejo Superior de Investigaciones Científicas (España)
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Full Configuration Interaction
Quantum solvents
Electronic structure
Raman spectra
Microscopic superfluidity
Potential energy surfaces
Weakly bounded clusters
He nanodroplets
topic Full Configuration Interaction
Quantum solvents
Electronic structure
Raman spectra
Microscopic superfluidity
Potential energy surfaces
Weakly bounded clusters
He nanodroplets
description 12 págs.; 2 figs.; PACS: 31.15.A, 31.15.bw, 31.15.ve, 31.15.vj, 31.50.Bc, 31.50.Df, 33.15.Fm, 33.20.Vq
publishDate 2015
dc.date.none.fl_str_mv 2015
2016
2016
2016
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/134689
url http://hdl.handle.net/10261/134689
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv http://dx.doi.org/10.1063/1.4906632
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
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
_version_ 1869419057335238656
score 15.81155

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