Lecture
Path Integral Molecular Dynamics
Description
This lecture covers practical path integral molecular dynamics simulations, including numerical propagation of the Pl system, thermostats, PIMD simulation ingredients, estimators in Pl simulations, kinetic energy for isotope effects, convergence with the number of replicas, and the i-PI software. It emphasizes the calculation of position-dependent properties, quantum kinetic energy estimators, and the importance of determining the number of PI replicas for accurate results.
Official source
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