Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems
Yixiao Chen, Linfeng Zhang, E Weinan, Roberto Car
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.
Topics & Concepts
Quantum Monte CarloMonte Carlo methodStatistical physicsAuxiliary fieldMonte Carlo molecular modelingDynamic Monte Carlo methodHybrid Monte CarloMonte Carlo method in statistical physicsField (mathematics)QuantumComputer scienceDiffusion Monte CarloPhysicsMarkov chain Monte CarloQuantum mechanicsMathematicsPure mathematicsStatisticsAdvanced Chemical Physics StudiesQuantum and electron transport phenomenaPhysics of Superconductivity and Magnetism