Second Order Local Møller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code

Abstract

Abstract This article reviews the periodic LMP2 method and its implementation in the CRYSCOR code. The main steps of the LMP2 calculations and the techniques employed are briefly described. Illustrative single-point calculations for three TiO2 polymorphs: rutile, anatase and brookite in their experimental geometry are performed. It is shown that the method scales linearly with respect to the number of atoms per unit cell, and can be applied to relatively complex periodic systems. The LMP2 method in contrast to DFT positions rutile slightly lower in the energy than anatase. Brookite is found to be the most stable. However, since the energy differences are relatively small, a further investigation of the influence of the domain-sizes, geometry, zero-point vibrations, etc. on the relative stability of these systems is required.