Quantum Monte Carlo Calculations for Solids Using Special <span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mi>k</mi></math></span> Points Methods

G. Rajagopal; R. J. Needs; S. Kenny; W. M. C. Foulkes; A. James

doi:10.1103/PhysRevLett.73.1959

Quantum Monte Carlo Calculations for Solids Using Special $k$ Points Methods

G. Rajagopal, R. J. Needs, S. Kenny, W. M. C. Foulkes, and A. James

Phys. Rev. Lett. 73, 1959 – Published 3 October 1994

Abstract

We describe a quantum Monte Carlo method for calculating the electronic properties of solids using wave functions with nonzero wave vectors. Our method uses the idea of "special k points" derived from band structure theory, and leads to greatly improved accuracy for insulating systems. We illustrate our method with calculations on germanium in the diamond structure.

Received 4 March 1994

DOI:https://doi.org/10.1103/PhysRevLett.73.1959

Authors & Affiliations

G. Rajagopal¹, R. J. Needs¹, S. Kenny¹, W. M. C. Foulkes², and A. James²

¹Cavendish Laboratory, Madingley Road, Cambridge CB3 0HE, United Kingdom
²The Blackett Laboratory, Imperial College, Prince Consort Road, London SW7 2BZ, United Kingdom