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

D. Alfè·M. J. Gillan
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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 $β$-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.

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D. Alfè, M. J. Gillan. 2004-07-01. An efficient localized basis set for quantum Monte Carlo calculations on condensed matter. https://doi.org/10.1103/physrevb.70.161101

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