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The quantum Monte Carlo method
Author(s) -
Towler M. D.
Publication year - 2006
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200642125
Subject(s) - quantum monte carlo , monte carlo method , statistical physics , density functional theory , monte carlo molecular modeling , scaling , computer science , electronic structure , dynamic monte carlo method , monte carlo method in statistical physics , quantum , physics , hybrid monte carlo , quantum mechanics , mathematics , markov chain monte carlo , statistics , geometry
Quantum Monte Carlo is an important and complementary alternative to density functional theory when performing computational electronic structure calculations in which high accuracy is required. The method has many attractive features for probing the electronic structure of real atoms, molecules and solids. In particular, it is a genuine many‐body theory with a natural and explicit description of electron correlation which gives consistent, highly‐accurate results while at the same time exhibiting favourable (cubic or better) scaling of computational cost with system size. This article is intended to provide a brief and hopefully accessible review of some relevant aspects of quantum Monte Carlo together with an outline of our implementation of it in the Cambridge computer code ‘CASINO’ [1, 2]. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)