Implementation of a Divide and Conquer Strategy for the Materials
Modelling Code CRYSTAL
Daniel R. Jones
Numerical Algorithms Group, Oxford.
December 6, 2011
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.
Daniel R. Jones 2011-12-06