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An efficient localized basis set for quantum Monte Carlo calculations on condensed matter

By D. Alfè and M. J. Gillan

Abstract

We present an efficient scheme for representing many-body wavefunctions in quantum Monte Carlo (QMC) calculations. The scheme is based on B-splines (blip functions), which consist of localized cubic splines centred on the points of a regular grid. We show that blip functions are unbiased, systematically improvable, and conveniently obtained from any standard plane-waves density functional theory (PW-DFT) code, and therefore provide a convenient and natural interface between PW-DFT and QMC calculations. We present tests on a 16-atom system of Si in the $\beta$-tin structure, and on 2- and 8- atoms systems of MgO in the NaCl structure. We show that already with such small systems the speed-up of blip functions with respect to plane-waves is between one and two order of magnitudes, without compromising the accuracy.Comment: 4 page

Topics: Condensed Matter - Materials Science
Publisher: 'American Physical Society (APS)'
Year: 2004
DOI identifier: 10.1103/PhysRevB.70.161101
OAI identifier: oai:arXiv.org:cond-mat/0407037

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