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arXiv:1803.08589 · Computer Physics Communications

The Monte Carlo wave-function method: A robust adaptive algorithm and a study in convergence

Miklós Kornyik, András Vukics

Published Jan 4, 2019• 10 citations
arXivHTMLPDF
DOI
10.1016/j.cpc.2018.12.015

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The self-healing diffusion Monte Carlo algorithm (SHDMC) is shown to be an accurate and robust method for calculating the ground state of atoms and molecules. By direct comparison with accurate configuration interaction results for the oxygen atom, we show that SHDMC converges systematically towards the ground-state wave function. We present results for the challenging N2 molecule, where the binding energies obtained via both energy minimization and SHDMC are near chemical accuracy (1 kcal/mol). Moreover, we demonstrate that SHDMC is robust enough to find the nodal surface for systems at least as large as C20 starting from random coefficients. SHDMC is a linear-scaling method, in the degrees of freedom of the nodes, that systematically reduces the fermion sign problem.