Publications (5)
Bosonic Condensed Phase Real-time Dynamics from Ring Polymer Molecular Dynamics
Yotam M. Y. Feldman, Sourav Karmakar, Sutirtha Paul +3
We present a method for approximating real-time correlation functions and quantum transport coefficients of bosonic condensed phases. The direct evaluation of quantum real-time cor…
Generalized Suzuki-Chin Factorization in Bosonic Path Integral Molecular Dynamics
Jacob Higer, Barak Hirshberg
Modern implementations of path integral molecular dynamics (PIMD) simulations of distinguishable particles frequently make use of high order factorization schemes for the Boltzmann…
i-PI 3.0: a flexible and efficient framework for advanced atomistic simulations
Yair Litman, Venkat Kapil, Yotam M. Y. Feldman +13
Atomic-scale simulations have progressed tremendously over the past decade, largely due to the availability of machine-learning interatomic potentials. These potentials combine the…
Periodic Boundary Conditions for Bosonic Path Integral Molecular Dynamics
Jacob Higer, Yotam M. Y. Feldman, Barak Hirshberg
We develop an algorithm for bosonic path integral molecular dynamics (PIMD) simulations with periodic boundary conditions (PBC) that scales quadratically with the number of particl…
fix pimd/langevin: An Efficient Implementation of Path Integral Molecular Dynamics in LAMMPS
Yifan Li, Axel Gomez, Kehan Cai +10
Path integral molecular dynamics (PIMD), which maps a quantum particle onto a fictitious classical system of ring polymers and propagates the "beads" of this extended classical sys…