Computer simulation of liquids
Computer simulation of liquids
Are Gauss-Legendre methods useful in molecular dynamics?
Journal of Computational and Applied Mathematics
Explicit Symplectic Integrators Using Hessian--Vector Products
SIAM Journal on Scientific Computing
Understanding Molecular Simulation: From Algorithms to Applications
Understanding Molecular Simulation: From Algorithms to Applications
The Art of Molecular Dynamics Simulation
The Art of Molecular Dynamics Simulation
Computational Statistical Mechanics
Computational Statistical Mechanics
Time Reversibility, Computer Simulation, and Chaos
Time Reversibility, Computer Simulation, and Chaos
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The problem of numerical investigation of metastable states decay is described in this work on example of melting of the superheated solid crystal simulated within the framework of molecular dynamics method. Its application in the case of non-equilibrium processes has certain difficulties, including the averaging procedure. In this work an original technique of averaging over the ensemble of configuration is presented. The question of the instability of the phase space trajectories of many-particle system (i.e. chaotic character of motion) and its consequences for simulation are also discussed.