Nonholonomic Formulation of Ab Initio Molecular Dynamics

被引：0

作者：

Fahrenthold, Eric P. ^{[1
]}

机构：

[1] Univ Texas Austin, Dept Mech Engn, Austin, TX 78712 USA

来源：

JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME | 2017年 / 139卷 / 03期

关键词：

Computational chemistry;

D O I：

10.1115/1.4035763

中图分类号：

TH [机械、仪表工业];

学科分类号：

0802 ;

摘要：

A new nonholonmic Hamiltonian formulation of ab initio molecular dynamics extends current Ehrenfest, Car-Parrinello, and Born-Oppenheimer formulations, offering potential improvements to modeling methods employed in computational materials design.

引用

页数：2

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