Improved Optimization for the Cluster Jastrow Antisymmetric Geminal Power and Tests on Triple-Bond Dissociations

We present a novel specialization of the variational Monte Carlo linear method for the optimization of the recently introduced cluster Jastrow antisymmetric geminal power ansatz, achieving a lower-order polynomial cost scaling than would be possible with a naive application of the linear method and...

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Veröffentlicht in:Journal of chemical theory and computation 2016-07, Vol.12 (7), p.3149-3159
1. Verfasser: Neuscamman, Eric
Format: Artikel
Sprache:eng
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Zusammenfassung:We present a novel specialization of the variational Monte Carlo linear method for the optimization of the recently introduced cluster Jastrow antisymmetric geminal power ansatz, achieving a lower-order polynomial cost scaling than would be possible with a naive application of the linear method and greatly improving optimization performance relative to that of the previously employed quasi-Newton approach. We test the methodology on highly multireference triple-bond stretches, achieving accuracy superior to those of the traditional coupled cluster theory and multireference perturbation theory in both the typical example of N2 and the transition-metal-oxide example of [ScO]+.
ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.6b00288