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Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling

Cornell Affiliated Author(s)

Author

Adam Holmes
Norm Tubman
C. Umrigar

Abstract

We introduce a new selected configuration interaction plus perturbation theory algorithm that is based on a deterministic analog of our recent efficient heat-bath sampling algorithm. This Heat-bath Configuration Interaction (HCI) algorithm makes use of two parameters that control the trade-off between speed and accuracy, one which controls the selection of determinants to add to a variational wave function and one which controls the selection of determinants used to compute the perturbative correction to the variational energy. We show that HCI provides an accurate treatment of both static and dynamic correlation by computing the potential energy curve of the multireference carbon dimer in the cc-pVDZ basis. We then demonstrate the speed and accuracy of HCI by recovering the full configuration interaction energy of both the carbon dimer in the cc-pVTZ basis and the strongly correlated chromium dimer in the Ahlrichs VDZ basis, correlating all electrons, to an accuracy of better than 1 mHa, in just a few minutes on a single core. These systems have full variational spaces of 3 × 1014 and 2 × 1022 determinants, respectively. © 2016 American Chemical Society.

Date Published

Journal

Journal of Chemical Theory and Computation

Volume

12

Issue

8

Number of Pages

3674-3680,

URL

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84981501991&doi=10.1021%2facs.jctc.6b00407&partnerID=40&md5=e5520e8fa6667b015feac618e4539bea

DOI

10.1021/acs.jctc.6b00407

Group (Lab)

Cyrus Umrigar Group

Funding Source

1534965

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