Technical Brief

Nonholonomic Formulation of Ab Initio Molecular Dynamics

[+] Author and Article Information
Eric P. Fahrenthold

Department of Mechanical Engineering,
University of Texas,
Austin, TX 78712
e-mail: epfahren@mail.utexas.edu

Contributed by the Materials Division of ASME for publication in the JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY. Manuscript received October 11, 2016; final manuscript received December 22, 2016; published online March 16, 2017. Assoc. Editor: Peter W. Chung.

J. Eng. Mater. Technol 139(3), 034501 (Mar 16, 2017) (2 pages) Paper No: MATS-16-1288; doi: 10.1115/1.4035763 History: Received October 11, 2016; Revised December 22, 2016

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.

Copyright © 2017 by ASME
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