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• W1988926951 abstract "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 expressions in both mixed and pure DMC calculations, including the pseudopotential Pulay term and the Pulay nodal term. Harmonic vibrational frequencies and equilibrium bond lengths are derived from the DMC forces and compared with those obtained from DMC potential-energy curves. Results for four small molecules show that the equilibrium bond lengths obtained from our best force and energy calculations differ by less than $0.002text{ }text{AA{}}$." @default.
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• W1988926951 date "2008-07-30" @default.
• W1988926951 modified "2023-09-25" @default.
• W1988926951 title "Total forces in the diffusion Monte Carlo method with nonlocal pseudopotentials" @default.
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• W1988926951 doi "https://doi.org/10.1103/physrevb.78.035134" @default.
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