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Full Configuration Interaction Quantum Monte Carlo study of the Uniform Electron Gas

Project FCIQMC
Research Area Materials Science
Principal Investigator(s) Ali Alavi
Institution(s)
  • Cambridge University, UK

Abstract

A newly developed Quantum Monte Carlo method which is based on sampling Slater determinants, in which the Fermion sign problem is exactly solved through annihilation processes (as opposed to fixed-node type approximations), is applied to the Uniform Electron Gas (UEG). This method will shed light onto the increasingly multiconfigurational nature of the many-electron wavefunction of the UEG as the density is decreased. Comparison will be made with the Diffusion Monte Carlo method for this system, which has long provided the benchmark energies for the UEG. In addition, the applicability of the new method to condensed-matter problems will be assessed, as well as the suitability of the code on extremely large-scale parallel machines, as afforded by DEISA facilities.

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