most citedForce-free identification of minimum-energy pathways and transition states for stochastic electronic structure theories

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physics.chem-ph2024★ 1 cited

Force-free identification of minimum-energy pathways and transition states for stochastic electronic structure theories

Gopal R. Iyer, Noah Whelpley, Juha Tiihonen +3

Stochastic electronic structure theories, e.g., Quantum Monte Carlo methods, enable highly accurate total energy calculations which in principle can be used to construct highly acc…