Classical molecular dynamics
نویسندگان
چکیده
منابع مشابه
Quantum - Classical Molecular Dynamics
We study time integration methods for equations of mixed quantum-classical molecular dynamics in which Newtonian equations of motion and Schrr odinger equations are nonlinearly coupled. Such systems exhibit diierent time scales in the classical and the quantum evolution, and the solutions are typically highly oscillatory. The numerical methods use the exponential of the quantum Hamiltonian whos...
متن کاملClassical Molecular Dynamics
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Two examples of application of nonlinear control methods to control of molecular motion are studied. Firstly, the problem of controlling quantum observables for a finite dimensional model of a diatomic molecule is examined and a new control law is obtained based on speed-gradient approach. A substantial domain of initial conditions in the phase space ensuring achievement of the control goal is ...
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A classical Molecular Dynamics code has been developed to simulate dense plasmas i.e. neutral systems of interacting ions and electrons. Our goal is to design a tool that relies on a reduced set of microscopic mechanisms in order to obtain solutions of complex time dependent n-body problems and to allow an efficient description of the plasma states between classical high temperature systems to ...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2021
ISSN: 0021-9606,1089-7690
DOI: 10.1063/5.0045455