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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… Click to show full 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.
Keywords:
auxiliary field;
monte;
monte carlo;
quantum monte
Journal Title: Journal of chemical theory and computation
Year Published: 2022
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Journal Title: Journal of chemical theory and computation
Year Published: 2022
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!