10 papers
An Exact Formulation of Phase-Space Electronic Structure Theory in One Dimension by Exploiting the Zero Curvature Condition
Zain Zaidi, Yotam M. Y. Feldman, Linqing Peng +1
We show that, for the unique case of a system of electrons and nuclei in one dimension, the operator in phase space electronic structure theory has a zero non-Abelian curl. Usi…
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…
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…
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…
Defect Positioning in Combinatorial Metamaterials
Chaviva Sirote-Katz, Yotam M. Y. Feldman, Guy Cohen +2
Combinatorial mechanical metamaterials are made of anisotropic, flexible blocks, such that multiple metamaterials may be constructed using a single block type, and the system's res…
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…