Beyond the locality approximation in the standard diffusion Monte Carlo method

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

2006-10-09

arxiv.org/abs/cond-mat/0610246v1

Physics

Condensed Matter

Other Condensed Matter

4 pages, 3 figures, to appear in Physical Review B

Scientific paper

10.1103/PhysRevB.74.161102

We present a way to include non local 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 non local operators in the Hamiltonian. The variational property of the resulting algorithm provides a stable diffusion process, even in the case of divergent non local 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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