Cambridge QMC projects

THE CALCULATION OF INTERATOMIC FORCES IN QMC

In order to calculate equilibrium geometries (for example) using quantum Monte Carlo it is desirable to compute the forces on the nuclei. For various reasons this is not a straightforward procedure. We are exploring a number of different ways to do this and evaluating several recent developments made by other researchers.

People involved

Richard Needs, K.C. Huang and others

Published work on this topic
  • Comment on "Quantum Monte Carlo study of the dipole moment of CO", K.C. Huang, R.J. Needs and G. Rajagopal, J. Chem. Phys. 112, 4418 (2000) [PDF].

Other useful references
[1] Correlated sampling in quantum Monte Carlo: A route to forces, C.Filippi and C.J.Umrigar, Phys. Rev. B 61, 16291 (2000) [PDF].

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