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Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap Prediction.

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Bibliographic Details
Title:	Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap Prediction.
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

Description
ISSN:	1549-9626
DOI:	10.1021/acs.jctc.4c00335