Diffusion Monte Carlo method: Numerical Analysis in a Simple Case
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Estimates of eigenvalues in context of PDEs (35P15) Interacting random processes; statistical mechanics type models; percolation theory (60K35) Stochastic particle methods (65C35) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Atomic physics (81V45) Molecular physics (81V55)
Abstract: The Diffusion Monte Carlo method is devoted to the computation of electronic ground-state energies of molecules. In this paper, we focus on implementations of this method which consist in exploring the configuration space with a {�f fixed} number of random walkers evolving according to a Stochastic Differential Equation discretized in time. We allow stochastic reconfigurations of the walkers to reduce the discrepancy between the weights that they carry. On a simple one-dimensional example, we prove the convergence of the method for a fixed number of reconfigurations when the number of walkers tends to while the timestep tends to 0. We confirm our theoretical rates of convergence by numerical experiments. Various resampling algorithms are investigated, both theoretically and numerically
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