2024
DOI: 10.1021/acs.jctc.4c00214
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Force-Free Identification of Minimum-Energy Pathways and Transition States for Stochastic Electronic Structure Theories

Gopal R. Iyer,
Noah Whelpley,
Juha Tiihonen
et al.

Abstract: The accurate mapping of potential energy surfaces (PESs) is crucial to our understanding of the numerous physical and chemical processes mediated by atomic rearrangements, such as conformational changes and chemical reactions, and the thermodynamic and kinetic feasibility of these processes. Stochastic electronic structure theories, e.g., Quantum Monte Carlo (QMC) methods, enable highly accurate total energy calculations that in principle can be used to construct the PES. However, their stochastic nature poses… Show more

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