Linear-scaling quantum Monte Carlo with non-orthogonal localized orbitals
Other Condensed Matter
2016-08-31 v1
Abstract
We have reformulated the quantum Monte Carlo (QMC) technique so that a large part of the calculation scales linearly with the number of atoms. The reformulation is related to a recent alternative proposal for achieving linear-scaling QMC, based on maximally localized Wannier orbitals (MLWO), but has the advantage of greater simplicity. The technique we propose draws on methods recently developed for linear-scaling density functional theory. We report tests of the new technique on the insulator MgO, and show that its linear-scaling performance is somewhat better than that achieved by the MLWO approach. Implications for the application of QMC to large complex systems are pointed out.
Cite
@article{arxiv.cond-mat/0404578,
title = {Linear-scaling quantum Monte Carlo with non-orthogonal localized orbitals},
author = {D. Alfe` and M. J. Gillan},
journal= {arXiv preprint arXiv:cond-mat/0404578},
year = {2016}
}