期刊
PHYSICAL REVIEW B
卷 74, 期 16, 页码 -出版社
AMERICAN PHYSICAL SOC
DOI: 10.1103/PhysRevB.74.161102
关键词
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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.
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