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August 30, 2024Journal of Chemical Theory and ComputationOpen Access

An Improved Penalty-Based Excited-State Variational Monte Carlo Approach with Deep-Learning Ansatzes

P. Bernát Szabó Zeno Schätzle Michael Entwistle Frank Noé

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Abstract

We introduce several improvements to the penalty-based variational quantum Monte Carlo (VMC) algorithm for computing electronic excited states of Entwistle et al. [Nat. Commun.

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Szabó et al. (2024) studied this question.

synapsesocial.com/papers/68e5a2c4b6db64358753d258 https://doi.org/10.1021/acs.jctc.4c00678

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