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Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems.
- Source :
-
Journal of chemical theory and computation [J Chem Theory Comput] 2023 Jul 25; Vol. 19 (14), pp. 4484-4493. Date of Electronic Publication: 2023 Apr 18. - Publication Year :
- 2023
-
Abstract
- We propose a quantum Monte Carlo approach to solve the many-body Schrödinger equation for the electronic ground state. The method combines optimization from variational Monte Carlo and propagation from auxiliary field quantum Monte Carlo in a way that significantly alleviates the sign problem. In application to molecular systems, we obtain highly accurate results for configurations dominated by either dynamic or static electronic correlation.
Details
- Language :
- English
- ISSN :
- 1549-9626
- Volume :
- 19
- Issue :
- 14
- Database :
- MEDLINE
- Journal :
- Journal of chemical theory and computation
- Publication Type :
- Academic Journal
- Accession number :
- 37071815
- Full Text :
- https://doi.org/10.1021/acs.jctc.3c00038