Beyond the locality approximation in the standard diffusion Monte Carlo method 论文

摘要

We present a way to include nonlocal potentials in the standard diffusion Monte Carlo method without using the locality approximation. We define a stochastic projection based on a fixed node effective Hamiltonian, whose lowest energy is an upper bound of the true ground-state energy, even in the presence of nonlocal operators in the Hamiltonian. The variational property of the resulting algorithm provides a stable diffusion process, even in the case of divergent nonlocal potentials, like the hard-core pseudopotentials. It turns out that the modification required to improve the standard diffusion Monte Carlo algorithm is simple.