搜索结果: 1-6 共查到“物理化学 Molecular Dynamics”相关记录6条 . 查询时间(0.212 秒)
On the Scaling of Langevin and Molecular Dynamics Persistence Times of Non-Homogeneous Fluids
Molecular Dynamics Langevin Equation Diffusion constant Mean Exit Time mean first passage time persistence probability
2011/8/18
Abstract: The solution of the Langevin equation of an anisotropic fluid [Colmenares P. J; L\'opez F. and Olivares-Rivas W., Phys. Rev E. 2009, 80061123] allowed the evaluation of the position dependen...
Atomistic Molecular Dynamics Simulations of Shock Compressed Quartz
Shock wave Molecular Dynamics BKS potential Quartz
2011/8/4
Abstract: Atomistic non-equilibrium molecular dynamics (NEMD) simulations of shock wave compression of quartz have been performed using the so-called BKS semi-empirical potential of van Beest, Kramer ...
Molecular Dynamics Simulation of Phase Transitions in Binary LJ Clusters
Molecular Dynamics Simulation Phase Transitions Binary LJ Clusters
2010/4/22
Molecular Dynamics Simulation of Phase Transitions in Binary LJ Clusters.
Adiabatic path integral molecular dynamics methods. II. Algorithms
Adiabatic path integral molecular dynamics methods Algorithms
2014/9/24
Efficient numerical algorithms are developed for use with two finite temperature semiclassical approximations to quantum dynamics both of which require trajectories generated on potentials of mean for...
The formulation of quantum statistical mechanics based on the Feynman path centroid density. IV. Algorithms for centroid molecular dynamics
quantum statistical mechanics Feynman path centroid density Algorithms for centroid molecular dynamics
2014/9/24
Numerical algorithms are developed for the centroid molecular dynamics (centroid MD) method to calculate dynamical time correlation functions for general many-body quantum systems. Approaches based on...
The formulation of quantum statistical mechanics based on the Feynman path centroid density. III. Phase space formalism and analysis of centroid molecular dynamics
quantum statistical mechanics Feynman path centroid density Phase space formalist analysis of centroid molecular dynamics
2014/9/24
The formulation of quantum statistical mechanics based on the path centroid variable in Feynman path integration is generalized to a phase space perspective, thereby including the momentum as an indep...