Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems

Abstract

We propose a quantum Monte Carlo approach to solve the ground state many-body Schrodinger 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.

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• Improved modularity and new features in ipie: Toward even larger AFQMC calculations on CPUs and GPUs at zero and finite temperatures
• Self-Refinement of Auxiliary-Field Quantum Monte Carlo via Non-Orthogonal Configuration Interaction
• Automatic Order Detection and Restoration Through Systematically Improvable Variational Wave Functions
• Boosting quantum Monte Carlo and alleviating sign problem by Gutzwiller projection
• Implementing advanced trial wave functions in fermion quantum Monte Carlo via stochastic sampling
• Enhancing quantum computations with the synergy of auxiliary field quantum Monte Carlo and computational basis tomography