Systematic reduction of sign errors in many-body calculations of atoms and molecules

Michal Bajdich, Murilo L. Tiago, Randolph Q. Hood, Paul R.C. Kent, Fernando A. Reboredo

Research output: Contribution to journalArticlepeer-review

25 Scopus citations

Abstract

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 (1kcal/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.

Original languageEnglish
Article number193001
JournalPhysical Review Letters
Volume104
Issue number19
DOIs
StatePublished - May 11 2010

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