Semi-classical generalized Langevin equation for equilibrium and nonequilibrium molecular dynamics simulation
نویسندگان
چکیده
منابع مشابه
Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation.
Generalized Langevin Equation (GLE) thermostats have been used very effectively as a tool to manipulate and optimize the sampling of thermodynamic ensembles and the associated static properties. Here we show that a similar, exquisite level of control can be achieved for the dynamical properties computed from thermostatted trajectories. We develop quantitative measures of the disturbance induced...
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ژورنال
عنوان ژورنال: Progress in Surface Science
سال: 2019
ISSN: 0079-6816
DOI: 10.1016/j.progsurf.2018.07.002