Two improved electronegativity equalization methods for charge distribution in large scale non-uniform system

DOI10.1016/J.CAMWA.2019.12.017zbMath1504.82064OpenAlexW2997511096WikidataQ126471687 ScholiaQ126471687MaRDI QIDQ2217168

Bonan Xu, Jianren Fan, Hanhui Jin, Hanqing Li, Haiou Wang

Publication date: 18 December 2020

Published in: Computers \& Mathematics with Applications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.camwa.2019.12.017

zbMATH Keywords

molecular dynamicsnon-uniform systemelectronegativity equalization method

Mathematics Subject Classification ID

Computational molecular dynamics in statistical mechanics (82M37)

Uses Software

• ReaxFF

This page was built for publication: Two improved electronegativity equalization methods for charge distribution in large scale non-uniform system