37 citations · 39 across the 9 of their papers we have counts for
9 papers
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…
Have you tried turning it off and on again? Stochastic resetting for enhanced sampling
Ofir Blumer, Barak Hirshberg
Molecular dynamics simulations are widely used across chemistry, physics, and biology, providing quantitative insight into complex processes with atomic detail. However, their limi…
Inference of non-exponential kinetics through stochastic resetting
Ofir Blumer, Shlomi Reuveni, Barak Hirshberg
We present an inference scheme of long timescale, non-exponential kinetics from Molecular Dynamics simulations accelerated by stochastic resetting. Standard simulations provide val…
Adaptive Resetting for Informed Search Strategies and the Design of Non-equilibrium Steady-states
Tommer D. Keidar, Ofir Blumer, Barak Hirshberg +1
Stochastic resetting, the procedure of stopping and re-initializing random processes, has recently emerged as a powerful tool for accelerating processes ranging from queuing system…
Accelerating Molecular Dynamics through Informed Resetting
Jonathan R. Church, Ofir Blumer, Tommer D. Keidar +3
We present a procedure for enhanced sampling of molecular dynamics simulations through informed stochastic resetting. Many phenomena, such as protein folding and crystal nucleation…
The effect of ligands on the size distribution of copper nanoclusters: insights from molecular dynamics simulations
Oren Elishav, Ofir Blumer, T. Kyle Vanderlick +1
Controlling the size distribution in the nucleation of copper particles is crucial for achieving nanocrystals with desired physical and chemical properties. However, their synthesi…
Short-Time Infrequent Metadynamics for Improved Kinetics Inference
Ofir Blumer, Shlomi Reuveni, Barak Hirshberg
Infrequent Metadynamics is a popular method to obtain the rates of long timescale processes from accelerated simulations. The inference procedure is based on rescaling the first-pa…
Resetting Metadynamics
Ofir Blumer, Shlomi Reuveni, Barak Hirshberg
Metadynamics is a powerful method to accelerate molecular dynamics simulations, but its efficiency critically depends on the identification of collective variables that capture the…
Stochastic Resetting for Enhanced Sampling
Ofir Blumer, Shlomi Reuveni, Barak Hirshberg
We present a method for enhanced sampling of molecular dynamics simulations using stochastic resetting. Various phenomena, ranging from crystal nucleation to protein folding, occur…