Quantum Monte Carlo Method using Phase-Free Random Walks with Slater Determinants

Shiwei Zhang and Henry Krakauer
Phys. Rev. Lett. 90, 136401 – Published 4 April 2003

Abstract

We develop a quantum Monte Carlo method for many fermions using random walks in the space of Slater determinants. An approximate approach is formulated with a trial wave function |ΨT to control the phase problem. Using a plane-wave basis and nonlocal pseudopotentials, we apply the method to Be, Si, and P atoms and dimers, and to bulk Si supercells. Single-determinant wave functions from density functional theory calculations were used as |ΨT with no additional optimization. The calculated binding energies of dimers and cohesive energy of bulk Si are in excellent agreement with experiments and are comparable to the best existing theoretical results.

  • Figure
  • Received 16 August 2002

DOI:https://doi.org/10.1103/PhysRevLett.90.136401

©2003 American Physical Society

Authors & Affiliations

Shiwei Zhang and Henry Krakauer

  • Department of Physics, College of William and Mary, Williamsburg, Virginia 23187-8795

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Issue

Vol. 90, Iss. 13 — 4 April 2003

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