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physics.comp-ph2006★ 24 cited
Auxiliary-field quantum Monte Carlo study of first- and second-row post-d elements
W. A. Al-Saidi, Henry Krakauer, Shiwei Zhang
A series of calculations for the first- and second-row post-d elements (Ga-Br and In-I) are presented using the phaseless auxiliary-field quantum Monte Carlo (AF QMC) method. This…
physics.comp-ph2006★ 102 cited
Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis
W. A. Al-Saidi, Shiwei Zhang, Henry Krakauer
We extend the recently introduced phaseless auxiliary-field quantum Monte Carlo (QMC) approach to any single-particle basis, and apply it to molecular systems with Gaussian basis s…