Quantum Monte Carlo modeling of the spherically averaged structure factor of a many-electron system

R. Gaudoin and J. M. Pitarke
Phys. Rev. B 75, 155105 – Published 11 April 2007

Abstract

The interaction and exchange-correlation contributions to the ground-state energy of an arbitrary many-electron system can be obtained from a spherical average of the wave-vector-dependent diagonal structure factor (SF). We model the continuous-k spherically averaged SF using quantum Monte Carlo calculations in finite simulation cells. We thus derive a method that allows us to substantially reduce the troublesome Coulomb finite-size errors that are usually present in ground-state energy calculations. To demonstrate this, we perform variational Monte Carlo calculations of the interaction energy of the homogeneous electron gas. The method is, however, equally applicable to arbitrary inhomogeneous systems.

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  • Received 11 November 2006

DOI:https://doi.org/10.1103/PhysRevB.75.155105

©2007 American Physical Society

Authors & Affiliations

R. Gaudoin1 and J. M. Pitarke2,3

  • 1Donostia International Physics Center (DIPC), Manuel de Lardizabal Pasealekua, E-20018 Donostia, Basque Country, Spain
  • 2CIC nanoGUNE Consolider, Mikeletegi Pasealekua 56, E-20009 Donostia, Basque Country, Spain
  • 3Materia Kondentsatuaren Fisika Saila, UPV/EHU, and Unidad Física Materiales CSIC-UPV/EHU, 644 Posta kutxatila, E-48080 Bilbo, Basque Country, Spain

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Issue

Vol. 75, Iss. 15 — 15 April 2007

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