Accuracy of quantum Monte Carlo methods for point defects in solids

Abstract

Quantum Monte Carlo (QMC) approaches such as the diffusion Monte Carlo (DMC) method are among the most accurate many-body methods for extended systems. Their scaling makes them well suited for defect calculations in solids. We review the various approximations needed for DMC calculations of solids and the results of previous DMC calculations for point defects in solids. Finally, we present estimates of how approximations affect the accuracy of calculations for self-interstitial formation energies in silicon and predict DMC values of 4.4(1), 5.1(1), and 4.7(1)eV for the X, T, and H interstitial defects, respectively, in a 16(+1)-atom supercell. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.