Work

Energy-conserving molecular dynamics is not energy conserving

Year: 2023

Type: article

Abstract: Molecular dynamics is often simulation-energy conserving but the quality of calculations is still unsatisfactory. It is more conducive to focus on evaluating and improving the theoretical best estimate of total-energy time evolution.

Source: Physical Chemistry Chemical Physics

DOI: 10.1039/d3cp03515h

Authors: Lina Zhang, Yi-Fan Hou, Fuchun Ge, Pavlo O. Dral

Institution: Xiamen University

Language: English

Topic: Advanced Physical and Chemical Molecular Interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: green

Funders: National Natural Science Foundation of China, National Outstanding Youth Foundation of China, Young Scientists Fund, Fundamental Research Funds for the Central Universities

Awards: G1967697592, G2492325867, G5900133787

OpenAlex ID: W4385819087

FWCI: 1.875

Cites: 54

Cited by: 19

Related to: 10