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A sparse algorithm for the evaluation of the local energy in quantum Monte Carlo
Author(s) -
AspuruGuzik Alán,
SalomónFerrer Romelia,
Austin Brian,
Lester William A.
Publication year - 2005
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20205
Subject(s) - slater determinant , quantum monte carlo , monte carlo method , basis set , atomic orbital , set (abstract data type) , basis (linear algebra) , representation (politics) , sparse approximation , statistical physics , quantum , computer science , algorithm , electron , physics , mathematics , quantum mechanics , molecule , statistics , geometry , politics , law , political science , programming language
Abstract A new algorithm is presented for the sparse representation and evaluation of Slater determinants in the quantum Monte Carlo (QMC) method. The approach, combined with the use of localized orbitals in a Slater‐type orbital basis set, significantly extends the size molecule that can be treated with the QMC method. Application of the algorithm to systems containing up to 390 electrons confirms that the cost of evaluating the Slater determinant scales linearly with system size. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 708–715, 2005