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cond-mat.mtrl-sci2010★ 35 cited
Methods for calculating forces within quantum Monte Carlo simulations
A. Badinski, P. D. Haynes, J. R. Trail +1
Atomic force calculations within the variational and diffusion quantum Monte Carlo (VMC and DMC) methods are described. The advantages of calculating DMC forces with the "pure" rat…
cond-mat.mtrl-sci2008★ 26 cited
Total forces in the diffusion Monte Carlo method with nonlocal pseudopotentials
A. Badinski, R. J. Needs
We report exact expressions for atomic forces in the diffusion Monte Carlo (DMC) method when using nonlocal pseudopotentials. We present approximate schemes for estimating these ex…