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Full configuration interaction perspective on the homogeneous electron gas

James J. Shepherd, George Booth, Andreas Grüneis, and Ali Alavi
Phys. Rev. B 85, 081103(R) – Published 7 February 2012

Abstract

Highly accurate results for the homogeneous electron gas (HEG) have only been achieved to date within a diffusion Monte Carlo (DMC) framework. Here, we introduce a recently developed stochastic technique, full configuration interaction quantum Monte Carlo (FCIQMC), which samples the exact wave function expanded in plane-wave Slater determinants. Despite the introduction of a basis-set incompleteness error, we obtain a finite-basis energy, which is significantly and variationally lower than any previously published work for the 54-electron HEG at rs = 0.5 a.u., in a Hilbert space of 10108 Slater determinants. At this value of rs, as well as of 1.0 a.u., we remove the remaining basis-set incompleteness error by extrapolation, yielding results comparable to state-of-the-art DMC backflow energies. In doing so, we demonstrate that it is possible to yield highly accurate results with the FCIQMC method in periodic systems.

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  • Received 16 December 2011

DOI:https://doi.org/10.1103/PhysRevB.85.081103

©2012 American Physical Society

Authors & Affiliations

James J. Shepherd*, George Booth, Andreas Grüneis, and Ali Alavi

  • University of Cambridge, Chemistry Department, Lensfield Road, Cambridge CB2 1EW, United Kingdom

  • *js615@cam.ac.uk
  • asa10@cam.ac.uk

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Issue

Vol. 85, Iss. 8 — 15 February 2012

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