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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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References

Marx, D. , and Hutter, J. , 2009, Ab Initio Molecular Dynamics, Cambridge University Press, New York.
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Hernandez, R. J. , and Fahrenthold, E. P. , 2013, “ Hybrid Particle-Element Method for an Unstructured Hexahedral Mesh,” Int. J. Numer. Methods Eng., 94(13), pp. 1191–1215. [CrossRef]
Shimek, M. E. , and Fahrenthold, E. P. , 2015, “ Impact Dynamics Simulation for Multilayer Fabrics of Various Weaves,” AIAA J., 53(7), pp. 1793–1811. [CrossRef]
Hean, C. R. , and Fahrenthold, E. P. , 2017, “ Discrete Lagrange Equations for Reacting Thermofluid Dynamics in Arbitrary Lagrangian–Eulerian Frames,” Comput. Methods Appl. Mech. Eng., 313, pp. 303–320. [CrossRef]
Kutteh, R. , and Jones, R. B. , 2000, “ Rigid Body Molecular Dynamics With Nonholonomic Constraints: Molecular Thermostat Algorithms,” Phys. Rev. E, 61(3), pp. 3186–3198. [CrossRef]
Rojo, A. G. , and Bloch, A. M. , 2009, “ Nonholonomic Double-Bracket Equations and the Gauss Thermostat,” Phys. Rev. E, 80(2), p. 025601. [CrossRef]
Atkins, P. W. , and Friedman, R. , 2011, Molecular Quantum Mechanics, Oxford University Press, New York.
Fahrenthold, E. P. , 2016, “ Nonholonomic Ab Initio Molecular Dynamics for Computational Materials Design,” TechConnect Briefs, 4, pp. 59–62.

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