Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap Prediction.
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| Title: | Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap Prediction. |
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| Authors: | Shin H; Computational Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States., Gasperich K; Computational Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States., Rojas T; Department of Chemical Engineering, University of Illinois at Chicago, Chicago, Illinois 60608, United States.; Material Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States., Ngo AT; Department of Chemical Engineering, University of Illinois at Chicago, Chicago, Illinois 60608, United States.; Material Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States., Krogel JT; Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States., Benali A; Computational Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States. |
| Source: | Journal of chemical theory and computation [J Chem Theory Comput] 2024 Aug 30. Date of Electronic Publication: 2024 Aug 30. |
| Publication Type: | Journal Article |
| Journal Info: | Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE |
| Database: | MEDLINE Ultimate |
| FullText | Text: Availability: 0 |
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| Header | DbId: mdl DbLabel: MEDLINE Ultimate An: 39213586 AccessLevel: 2 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap Prediction. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AU" term="%22Shin+H%22">Shin H</searchLink>; Computational Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States.<br /><searchLink fieldCode="AU" term="%22Gasperich+K%22">Gasperich K</searchLink>; Computational Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States.<br /><searchLink fieldCode="AU" term="%22Rojas+T%22">Rojas T</searchLink>; Department of Chemical Engineering, University of Illinois at Chicago, Chicago, Illinois 60608, United States.; Material Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States.<br /><searchLink fieldCode="AU" term="%22Ngo+AT%22">Ngo AT</searchLink>; Department of Chemical Engineering, University of Illinois at Chicago, Chicago, Illinois 60608, United States.; Material Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States.<br /><searchLink fieldCode="AU" term="%22Krogel+JT%22">Krogel JT</searchLink>; Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.<br /><searchLink fieldCode="AU" term="%22Benali+A%22">Benali A</searchLink>; Computational Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States. – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22101232704%22">Journal of chemical theory and computation</searchLink> [J Chem Theory Comput] 2024 Aug 30. <i>Date of Electronic Publication: </i>2024 Aug 30. – Name: TypePub Label: Publication Type Group: TypPub Data: Journal Article – Name: TitleSource Label: Journal Info Group: Src Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22American+Chemical+Society%22">American Chemical Society </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>101232704 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1549-9626 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2215499618%22">15499618 </searchLink><i>NLM ISO Abbreviation: </i>J Chem Theory Comput <i>Subsets: </i>MEDLINE |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=mdl&AN=39213586 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1021/acs.jctc.4c00335 Languages: – Code: eng Text: English Titles: – TitleFull: Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap Prediction. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Shin H – PersonEntity: Name: NameFull: Gasperich K – PersonEntity: Name: NameFull: Rojas T – PersonEntity: Name: NameFull: Ngo AT – PersonEntity: Name: NameFull: Krogel JT – PersonEntity: Name: NameFull: Benali A IsPartOfRelationships: – BibEntity: Dates: – D: 30 M: 08 Text: 2024 Aug 30 Type: published Y: 2024 Identifiers: – Type: issn-electronic Value: 1549-9626 Titles: – TitleFull: Journal of chemical theory and computation Type: main |
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