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arxiv: cond-mat/0404578 · v1 · pith:32XVXTFZnew · submitted 2004-04-23 · ❄️ cond-mat.other

Linear-scaling quantum Monte Carlo with non-orthogonal localized orbitals

classification ❄️ cond-mat.other
keywords linear-scalingtechniquecarlolargelocalizedmlwomonteorbitals
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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.

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