Effective Interatomic Potentials Based on The First-Principles Material Database

Data Science Journal

T. Yamamoto¹  Y. Chen²  S. Iwata³  S. Ohnishi¹ 

[1] Faculty of Science, Toho University;School of Engineering, The University of Tokyo;Graduate School of Frontier Sciences, The University of Tokyo

关键词: Interatomic potentials;    Force-matching method;    First-principles calculations;    Material database;    Molecular dynamics;   

DOI  :  10.2481/dsj.007-051

学科分类：计算机科学（综合）

来源: Ubiquity Press Ltd.

【 摘 要 】

References(27)Effective interatomic potentials are frequently utilized for large-scale simulations of materials. In this work, we generate an effective interatomic potential, with Niobium as an example, using the force-matching method derived from a material database which is created by the first-principle molecular dynamics. It is found that the potentials constructed in the present work are more transferable than other existing potential models. We further discuss how the first-principles material database should be organized for generation of additional potential.

【 授权许可】

Unknown