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View article: DIFFUSION MONTE CARLO USING MACHINE LEARNING POTENTIAL ENERGY SURFACES
DIFFUSION MONTE CARLO USING MACHINE LEARNING POTENTIAL ENERGY SURFACES Open
Diffusion Monte Carlo (DMC) is a technique for obtaining the ground-state solution to the vibrational time-independent Schrödinger equation based on a stochastic sampling of an electronic potential energy surface (PES). Ideally, the electr…
UTILIZATION OF NEURAL NETWORKS FOR GPU-ACCELERATED DIFFUSION MONTE CARLO FOR VIBRATIONAL PROBLEMS Open
In recent years, there has been increasing interest in combining machine learning with computational chemistry. Many machine learning applications in theoretical chemistry have focused on the development of potential energy surfaces (PES) …