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INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 16 (2004) L305L311 PII: S0953-8984(04)79800-8
 

Summary: INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER
J. Phys.: Condens. Matter 16 (2004) L305­L311 PII: S0953-8984(04)79800-8
LETTER TO THE EDITOR
Linear-scaling quantum Monte Carlo technique with
non-orthogonal localized orbitals
D Alf`e1,2
and M J Gillan1
1 Physics and Astronomy Department, University College London, Gower Street,
London WC1E 6BT, UK
2 Department of Earth Sciences, University College London, Gower Street,
London WC1E 6BT, UK
Received 23 April 2004
Published 11 June 2004
Online at stacks.iop.org/JPhysCM/16/L305
doi:10.1088/0953-8984/16/25/L01
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

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collections: Physics; Geosciences