Direct Computation of Dynamical Response by Molecular Dynamics: The Mobility of a Charged Lennard-Jones Particle
- 22 September 1975
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 35 (12) , 789-792
- https://doi.org/10.1103/physrevlett.35.789
Abstract
A nonequilibrium molecular-dynamics method of computing the dynamical response is presented. It is applied to the mobility of a charged particle in a Lennard-Jones liquid and the results agree with those computed from the Green-Kubo formula and with experimental data on argon. A discussion is given of the linearity of the mechanical response. The linear-response term is evaluated explicitly by a perturbation formula and the character of the nonlinear terms is briefly considered.Keywords
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