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Lecture
Quantum Molecular Simulations
Description
This lecture covers the fundamentals of ab initio path integral molecular dynamics (PIMD) simulations, focusing on the effects of nuclear quantum effects (NQE) on various systems. Topics include the quantum many-body Hamiltonian, dynamics of water-based systems, forces calculation, time step accuracy, and the i-Pl code advantages. The lecture also discusses the impact of NQE on work function changes, free energy differences in molecular crystals, and acceleration techniques in PIMD simulations.
Official source
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