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A sparse algorithm for the evaluation of the local energy in quantum Monte Carlo

✍ Scribed by Alán Aspuru-Guzik; Romelia Salomón-Ferrer; Brian Austin; William A. Lester Jr.

Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
164 KB
Volume
26
Category
Article
ISSN
0192-8651

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✦ Synopsis

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

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