Journal of Chemical Theory and Computation

Active Learning Assisted MCCI to Target Spin States

Koushik Seth, Debashree Ghosh

Published Jan 6, 2023• 11 citations

Abstract

Strongly correlated systems and their accurate solutions have been challenging to quantum chemistry. Several methods have been developed over the years for the accurate understanding of such systems, and selected configuration interaction and Monte Carlo configuration interaction (MCCI) form important classes of systems in this category. However, MCCI is plagued by slow convergence. This is further exacerbated by the fact that most of the current MCCI implementations do not target specific spin states. In our work, we use active learning assisted MCCI to speed up the convergence manyfold and also develop a method for spin targeting. This method has been tested with several model Hamiltonian systems akin to molecular systems and has shown improved convergence and accuracy.

DOI: 10.1021/acs.jctc.2c00935

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