Total forces in the diffusion Monte Carlo method with nonlocal pseudopotentials
作者： A. Badinski , R. J. Needs
DOI: 10.1103/PHYSREVB.78.035134
关键词:
摘要: We report exact expressions for atomic forces in the diffusion Monte Carlo (DMC) method when using nonlocal pseudopotentials. present approximate schemes estimating these both mixed and pure DMC calculations, including pseudopotential Pulay term which has not previously been calculated nodal real systems simulations. Harmonic vibrational frequencies equilibrium bond lengths are derived from compared with those obtained potential energy curves. Results four small molecules show that our best force calculations differ by less than 0.002 Angstrom.
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