First-Principles Molecular Dynamics at a Constant Electrode Potential

Nicéphore Bonnet, Tetsuya Morishita, Osamu Sugino, and Minoru Otani
Phys. Rev. Lett. 109, 266101 – Published 26 December 2012
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Abstract

A simulation scheme for performing first-principles molecular dynamics at a constant electrode potential is presented, opening the way for a more realistic modeling of voltage-driven devices. The system is allowed to exchange electrons with a reservoir at fixed potential, and dynamical equations for the total electronic charge are derived by using the potential energy of the extended system. In combination with a thermostat, this potentiostat scheme reproduces thermal fluctuations of the charge with the correct statistics, implying a realistic treatment of the potential as a control variable. Practically, the dynamics of the charge are decoupled from the electronic structure calculations, making the scheme easily implementable in existing first-principles molecular dynamics codes. Our approach is demonstrated on a test system by considering various test cases.

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  • Received 17 August 2012

DOI:https://doi.org/10.1103/PhysRevLett.109.266101

© 2012 American Physical Society

Authors & Affiliations

Nicéphore Bonnet1,2, Tetsuya Morishita1, Osamu Sugino2, and Minoru Otani1

  • 1Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology, Tsukuba 305-8568, Japan
  • 2Institute for Solid State Physics, University of Tokyo, Kashiwa 277-8581, Japan

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Issue

Vol. 109, Iss. 26 — 28 December 2012

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