Nuclear gradients from auxiliary-field quantum Monte Carlo and their application in geometry optimization and transition state search

Kurian, Mahajan, Sharma

2026Algorithms and Theory

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Year: 2026

Topic: Algorithms and Theory

Authors: Kurian, Mahajan, Sharma

File: Kurian__Mahajan__Sharma_2026_Nuclear_gradients_from_auxiliary-field_quantum_Monte_Carlo_and_their_application_in_geometry_optimization_and_transition_state_search.pdf