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Arash Sorouri-Khorashad

Arash Sorouri-Khorashad

Academic rank: Assistant Professor
ORCID:
Education: PhD.
ScopusId: 197
Faculty: Faculty of Science
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Research

Title
Finite-size errors in continuum quantum Monte Carlo calculations
Type
JournalPaper
Keywords
Quantum Monte Carlo - Finite-size Errors - Ewald Energy - Model Periodic Coulomb Interaction
Year
2008
Journal PHYSICAL REVIEW B
DOI
Researchers N.D Drummond ، Richard Needs ، Arash Sorouri-Khorashad ، W.M.C Foulkes

Abstract

We analyze the problem of eliminating finite-size errors from quantum Monte Carlo (QMC) energy data. We demonstrate that both (i) adding a recently proposed [S. Chiesa et al., Phys. Rev. Lett. 97, 076404 (2006)] finite-size correction to the Ewald energy and (ii) using the model periodic Coulomb (MPC) interaction [L. M. Fraser et al., Phys. Rev. B 53, 1814 (1996); P. R. C. Kent et al., Phys. Rev. B 59, 1917 (1999); A. J. Williamson et al., Phys. Rev. B 55, R4851 (1997)] are good solutions to the problem of removing finite-size effects from the interaction energy in cubic systems provided the exchange-correlation (XC) hole has converged with respect to system size. However, we find that the MPC interaction distorts the XC hole in finite systems, implying that the Ewald interaction should be used to generate the configuration distribution. The finite-size correction of Chiesa et al. [Phys. Rev. Lett. 97, 076404 (2006)] is shown to be incomplete in systems of low symmetry. Beyond-leading-order corrections to the kinetic energy are found to be necessary at intermediate and high densities; we investigate the effect of adding such corrections to QMC data for the homogeneous electron gas. We analyze finite-size errors in two-dimensional systems and show that the leading-order behavior differs from that which has hitherto been supposed. We compare the efficiencies of different twist-averaging methods for reducing single-particle finite-size errors and we examine the performance of various finite-size extrapolation formulas. Finally, we investigate the system-size scaling of biases in diffusion QMC.