Implementation of a Divide and Conquer Strategy for the Materials Modelling Code CRYSTAL

Daniel R. Jones
 
Numerical Algorithms Group, Oxford.

December 6, 2011

Abstract:

CRYSTAL is an ab initio electronic structure and materials properties code, in which the electron density is represented as a linear combination of Bloch functions constructed from localised Gaussian type atomic orbitals. This dCSE project introduces a new algorithm, the divide and conquer algorithm for computing the electronic structure that scales linearly with system size. This report outlines the algorithm used and shows that it produces similar results to the conventional CRYSTAL algorithms for a weakly interacting system. Continuations of this work are identified and outlined, these are necessary for its more general application.