Stochastic Constrained Extended System Dynamics for Solving Charge Equilibration Models
Computational Physics
2020-05-22 v1 Chemical Physics
Abstract
We present a new stochastic extended Lagrangian solution to charge equilibration that eliminates self-consistent field (SCF) calculations, eliminating the computational bottleneck in solving the many-body solution with standard SCF solvers. By formulating both charges and chemical potential as latent variables, and introducing a holonomic constraint that satisfies charge conservation, the SC-XLMD method accurately reproduces structural, thermodynamic, and dynamics properties using ReaxFF, and shows excellent weak- and strong-scaling performance in the LAMMPS molecular simulation package.
Keywords
Cite
@article{arxiv.2005.10736,
title = {Stochastic Constrained Extended System Dynamics for Solving Charge Equilibration Models},
author = {Songchen Tan and Itai Leven and Dong An and Lin Lin and Teresa Head-Gordon},
journal= {arXiv preprint arXiv:2005.10736},
year = {2020}
}