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

Alfe, D; Gillan, MJ; (2004) Linear-scaling quantum Monte Carlo technique with non-orthogonal localized orbitals. J PHYS-CONDENS MAT , 16 (25) L305 - L311. 10.1088/0953-8984/16/25/L01. Green open access

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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.

Type: Article
Title: Linear-scaling quantum Monte Carlo technique with non-orthogonal localized orbitals
Open access status: An open access version is available from UCL Discovery
DOI: 10.1088/0953-8984/16/25/L01
Keywords: DENSITY-MATRIX
UCL classification: UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Earth Sciences
UCL > School of BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology
URI: http://discovery.ucl.ac.uk/id/eprint/636
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