A simpler twist averaging for the uniform electron gas designed for finite basis set calculations such as coupled cluster and full configuration interaction quantum Monte Carlo

ORAL

Abstract

As a long term aim, we would like to improve the efficiency of wavefunction calculations for solids. An important step is the elimination of finite size error, and it is common for continuum quantum Monte Carlo to use twist averaging. Here, we describe and analyze a simple twist averaging scheme as applied to coupled cluster and full configuration interaction quantum Monte Carlo calculations of the uniform electron gas.

Presenters

  • Tina Mihm

    University of Iowa

Authors

  • Tina Mihm

    University of Iowa

  • Alexandra McIsaac

    Chemistry, MIT, Massachusetts Institute of Technology

  • James Shepherd

    University of Iowa, Chemistry, University of Iowa