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 |
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