Path Integral Monte Carlo Methods for Fermions

ORAL

Abstract

In general, Quantum Monte Carlo methods suffer from a sign problem when simulating fermionic systems. This causes the efficiency of a simulation to decrease exponentially with the number of particles and inverse temperature. To circumvent this issue, a nodal constraint is often implemented, restricting the Monte Carlo procedure from sampling paths that cause the many-body density matrix to change sign. Unfortunately, this high-dimensional nodal surface is not a priori known unless the system is exactly solvable, resulting in uncontrolled errors. We will discuss two possible routes to extend the applicability of finite-temperatue path integral Monte Carlo. First we extend the regime where signful simulations are possible through a novel permutation sampling scheme. Afterwards, we discuss a method to variationally improve the nodal surface by minimizing a free energy during simulation. Applications of these methods will include both free and interacting electron gases, concluding with discussion concerning extension to inhomogeneous systems.

*Support from DOE DE-FG52-09NA29456, DE-AC52-07NA27344, LLNL LDRD 10- ERD-058, and the Lawrence Scholar program

Authors

  • Ethan Ethan

    • University of Illinois at Urbana-Champaign and Lawrence Livermore National Laboratory
  • Jonathan DuBois

    • Lawrence Livermore National Laboratory
    • Lawrence Livermore Natl Lab
  • David Ceperley

    • University of Illinois at Urbana-Champaign
    • University of Illinois at Urbana Champaign
    • Univ of Illinois - Urbana
    • University of Illinois Urbana-Champaign