2 citations · 3 across the 4 of their papers we have counts for
4 papers · 1 filter
A Machine-Learning Framework for Efficient Ring-Polymer Instanton Rate Calculations
Chenghao Zhang, Amke Nimmrich, Axel Gomez +2
We develop an efficient machine-learning framework for ring-polymer instanton rate calculations that combines Gaussian process regression (GPR)-enhanced line integral string optimi…
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…
Assessment of First-Principles Methods in Modeling the Melting Properties of Water
Yifan Li, Bingjia Yang, Chunyi Zhang +5
First-principles simulations have played a crucial role in deepening our understanding of the thermodynamic properties of water, and machine learning potentials (MLPs) trained on t…
Ab Initio Melting Properties of Water and Ice from Machine Learning Potentials
Yifan Li, Bingjia Yang, Chunyi Zhang +5
Liquid water exhibits several important anomalous properties in the vicinity of the melting temperature () of ice Ih, including a higher density than ice and a dens…