Beyond the locality approximation in the standard diffusion Monte Carlo method
By M. Casula. 2006
194 citations recorded by the source corpus.
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.
Subfields: Computational Theory and Mathematics, Condensed Matter Physics, Electronic, Optical and Magnetic Materials
View Paper: https://www.semanticscholar.org/paper/13e4c979a554f391a6373b86c2d3acfdcc3fbed6
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In Computational Theory and Mathematics
In Condensed Matter Physics
In Electronic, Optical and Magnetic Materials
Citations in the corpus
- Applications of quantum Monte Carlo methods in condensed systems (2010, methodology): “23) corresponding to Ŵ− was implemented also into the DMC method for continuous space [105].”