@Article{CiCP-18-1445,
author = {Shaoqiang Tang and Baiyili Liu},
title = {Heat Jet Approach for Atomic Simulations at Finite Temperature},
journal = {Communications in Computational Physics},
year = {2018},
volume = {18},
number = {5},
pages = {1445--1460},
abstract = {<p style="text-align: justify;">In this paper, we propose a heat jet approach for atomic simulations at finite temperature. Thermal fluctuations are injected into an atomic subsystem from its
boundaries, without modifying the governing equations for the interior domain. More
precisely, we design a two way local boundary condition, and take the incoming part
of a phonon representation for thermal fluctuation input. In this way, non-thermal
wave propagation simulations are effectively performed at finite temperature. We further
apply this approach to nonlinear chains with the Morse potential. Chains with
model parameters fitted to carbon and gold are simulated at room temperature with
fidelity.</p>},
issn = {1991-7120},
doi = {https://doi.org/10.4208/cicp.240714.260315a},
url = {http://global-sci.org/intro/article_detail/cicp/11075.html}
}