Energy-conserving molecular dynamics is not energy conserving

Zhang, LA; Hou, YF; Ge, FC; Dral, PO

Dral, PO (通讯作者),Xiamen Univ, State Key Lab Phys Chem Solid Surfaces, Coll Chem & Chem Engn, Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Fujian, Peoples R China.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2023; 25 (35): 23467

Abstract

Molecular dynamics (MD) is a widely-used tool for simulating molecular and materials properties. It is common wisdom that molecular dynamics simulatio......

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