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Article: Combined first-principles calculation and neural-network correction approach for heat of formation

TitleCombined first-principles calculation and neural-network correction approach for heat of formation
Authors
Hu, LHWang, XJWong, LHChen, GH
KeywordsPhysics chemistry
Issue Date2003
PublisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
Citation
Journal of Chemical Physics, 2003, v. 119 n. 22, p. 11501-11507 How to Cite?
DOI: http://dx.doi.org/10.1063/1.1630951
AbstractA promising new approach to improve the results of first-principles quantum mechanical calculations and to calibrate their uncertainties is presented. The approach is highly efficient compared to much more sophisticated first-principles methods of similar accuracy, and more importantly, is expected to be applied to much larger systems.
Persistent Identifierhttp://hdl.handle.net/10722/42048
ISSN
0021-9606
2023 Impact Factor: 3.1
2023 SCImago Journal Rankings: 1.101
ISI Accession Number ID
WOS:000186755900001
References
References in Scopus

 

DC FieldValueLanguage
dc.contributor.authorHu, LHen_HK
dc.contributor.authorWang, XJen_HK
dc.contributor.authorWong, LHen_HK
dc.contributor.authorChen, GHen_HK
dc.date.accessioned2007-01-08T02:27:43Z-
dc.date.available2007-01-08T02:27:43Z-
dc.date.issued2003en_HK
dc.identifier.citationJournal of Chemical Physics, 2003, v. 119 n. 22, p. 11501-11507-
dc.identifier.issn0021-9606en_HK
dc.identifier.urihttp://hdl.handle.net/10722/42048-
dc.description.abstractA promising new approach to improve the results of first-principles quantum mechanical calculations and to calibrate their uncertainties is presented. The approach is highly efficient compared to much more sophisticated first-principles methods of similar accuracy, and more importantly, is expected to be applied to much larger systems.en_HK
dc.format.extent113319 bytes-
dc.format.extent5009 bytes-
dc.format.mimetypeapplication/pdf-
dc.format.mimetypetext/plain-
dc.languageengen_HK
dc.publisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jspen_HK
dc.relation.ispartofJournal of Chemical Physicsen_HK
dc.rightsCopyright 2003 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, 2003, v. 119 n. 22, p. 11501-11507 and may be found at https://doi.org/10.1063/1.1630951-
dc.subjectPhysics chemistryen_HK
dc.titleCombined first-principles calculation and neural-network correction approach for heat of formationen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0021-9606&volume=119&issue=22&spage=11501&epage=11507&date=2003&atitle=Combined+first-principles+calculation+and+neural-network+correction+approach+for+heat+of+formationen_HK
dc.identifier.emailChen, GH:ghc@yangtze.hku.hken_HK
dc.identifier.authorityChen, GH=rp00671en_HK
dc.description.naturepublished_or_final_versionen_HK
dc.identifier.doi10.1063/1.1630951en_HK
dc.identifier.scopuseid_2-s2.0-0345790285en_HK
dc.identifier.hkuros92514-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0345790285&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume119en_HK
dc.identifier.issue22en_HK
dc.identifier.spage11501en_HK
dc.identifier.epage11507en_HK
dc.identifier.isiWOS:000186755900001-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridHu, LH=7401557295en_HK
dc.identifier.scopusauthoridWang, XJ=10341267000en_HK
dc.identifier.scopusauthoridWong, LH=7402092204en_HK
dc.identifier.scopusauthoridChen, GH=35253368600en_HK
dc.identifier.issnl0021-9606-

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