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Efficient localized basis set for quantum Monte Carlo calculations on condensed matter

D. Alfè and M. J. Gillan
Phys. Rev. B 70, 161101(R) – Published 11 October 2004

Abstract

We present an efficient scheme for representing many-body wave functions in quantum Monte Carlo (QMC) calculations. The scheme is based on B splines (blip functions), which consist of localized cubic splines centered on the points of a regular grid. We show that blip functions are unbiased, systematically improvable, and conveniently obtained from any standard plane-wave 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-atom 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.

  • Received 11 June 2004

DOI:https://doi.org/10.1103/PhysRevB.70.161101

©2004 American Physical Society

Authors & Affiliations

D. Alfè1,2 and M. J. Gillan2

  • 1Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, United Kingdom
  • 2Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom

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Issue

Vol. 70, Iss. 16 — 15 October 2004

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