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Article: Communication: Linear-expansion shooting techniques for accelerating self-consistent field convergence

TitleCommunication: Linear-expansion shooting techniques for accelerating self-consistent field convergence
Authors
Issue Date2011
PublisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
Citation
Journal Of Chemical Physics, 2011, v. 134 n. 24, article no. 241103, p. 241103-1-241103-4 How to Cite?
AbstractBased on the corrected Hohenberg-Kohn-Sham total energy density functional [Y. A. Zhang and Y. A. Wang, J. Chem. Phys. 130, 144116 (2009)]10.1063/1. 3104662, we have developed two linear-expansion shooting techniques (LIST)- direct LIST (LISTd) and indirect LIST (LISTi), to accelerate the convergence of self-consistent field (SCF) calculations. Case studies show that overall LISTi is the most robust and efficient algorithm for accelerating SCF convergence, whereas LISTd is advantageous in the early stage of an SCF process. More importantly, LISTi outperforms Pulays direct inversion in the iterative subspace (DIIS) [P. Pulay, J. Comput. Chem. 3, 556 (1982)]10.1002/jcc.540030413 and its two recent improvements, energy-DIIS [K. N. Kudin, G. E. Scuseria, and E. Cancs, J. Chem. Phys. © 2011 American Institute of Physics.
Persistent Identifierhttp://hdl.handle.net/10722/168539
ISSN
2015 Impact Factor: 2.894
2015 SCImago Journal Rankings: 0.959
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorWang, YAen_US
dc.contributor.authorYam, CYen_US
dc.contributor.authorChen, YKen_US
dc.contributor.authorChen, Gen_US
dc.date.accessioned2012-10-08T03:20:17Z-
dc.date.available2012-10-08T03:20:17Z-
dc.date.issued2011en_US
dc.identifier.citationJournal Of Chemical Physics, 2011, v. 134 n. 24, article no. 241103, p. 241103-1-241103-4en_US
dc.identifier.issn0021-9606en_US
dc.identifier.urihttp://hdl.handle.net/10722/168539-
dc.description.abstractBased on the corrected Hohenberg-Kohn-Sham total energy density functional [Y. A. Zhang and Y. A. Wang, J. Chem. Phys. 130, 144116 (2009)]10.1063/1. 3104662, we have developed two linear-expansion shooting techniques (LIST)- direct LIST (LISTd) and indirect LIST (LISTi), to accelerate the convergence of self-consistent field (SCF) calculations. Case studies show that overall LISTi is the most robust and efficient algorithm for accelerating SCF convergence, whereas LISTd is advantageous in the early stage of an SCF process. More importantly, LISTi outperforms Pulays direct inversion in the iterative subspace (DIIS) [P. Pulay, J. Comput. Chem. 3, 556 (1982)]10.1002/jcc.540030413 and its two recent improvements, energy-DIIS [K. N. Kudin, G. E. Scuseria, and E. Cancs, J. Chem. Phys. © 2011 American Institute of Physics.en_US
dc.languageengen_US
dc.publisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jspen_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.rightsJournal of Chemical Physics. Copyright © American Institute of Physics-
dc.rightsCopyright 2011 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Journal Of Chemical Physics, 2011, v. 134 n. 24, article no. 241103 and may be found at http://jcp.aip.org/resource/1/jcpsa6/v134/i24/p241103_s1-
dc.rights.uriCreative Commons: Attribution 3.0 Hong Kong License-
dc.titleCommunication: Linear-expansion shooting techniques for accelerating self-consistent field convergenceen_US
dc.typeArticleen_US
dc.identifier.emailYam, CY:yamcy@graduate.hku.hken_US
dc.identifier.emailChen, G:ghc@yangtze.hku.hken_US
dc.identifier.authorityYam, CY=rp01399en_US
dc.identifier.authorityChen, G=rp00671en_US
dc.description.naturepublished_or_final_versionen_US
dc.identifier.doi10.1063/1.3609242en_US
dc.identifier.pmid21721605-
dc.identifier.scopuseid_2-s2.0-79960176671en_US
dc.identifier.hkuros209839-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-79960176671&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume134en_US
dc.identifier.issue24en_US
dc.identifier.eissn1089-7690-
dc.identifier.isiWOS:000292331900003-
dc.publisher.placeUnited Statesen_US
dc.identifier.scopusauthoridWang, YA=9846166700en_US
dc.identifier.scopusauthoridYam, CY=7004032400en_US
dc.identifier.scopusauthoridChen, YK=36245895700en_US
dc.identifier.scopusauthoridChen, G=35253368600en_US

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