Calculation of exchange forces between molecules by application of the Hellmann-Feynman theorem
نویسندگان
چکیده
منابع مشابه
Efficient implementation of the Hellmann-Feynman theorem in a diffusion Monte Carlo calculation.
Kinetic and potential energies of systems of (4)He atoms in the solid phase are computed at T = 0. Results at two densities of the liquid phase are presented as well. Calculations are performed by the multiweight extension to the diffusion Monte Carlo method that allows the application of the Hellmann-Feynman theorem in a robust and efficient way. This is a general method that can be applied in...
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ژورنال
عنوان ژورنال: Molecular Physics
سال: 1977
ISSN: 0026-8976,1362-3028
DOI: 10.1080/00268977700101131