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

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.