237,982 research outputs found
Molecular Dynamics Simulations
A tutorial introduction to the technique of Molecular Dynamics (MD) is given,
and some characteristic examples of applications are described. The purpose and
scope of these simulations and the relation to other simulation methods is
discussed, and the basic MD algorithms are described. The sampling of intensive
variables (temperature T, pressure p) in runs carried out in the microcanonical
(NVE) ensemble (N= particle number, V = volume, E = energy) is discussed, as
well as the realization of other ensembles (e.g. the NVT ensemble). For a
typical application example, molten SiO2, the estimation of various transport
coefficients (self-diffusion constants, viscosity, thermal conductivity) is
discussed. As an example of Non-Equilibrium Molecular Dynamics (NEMD), a study
of a glass-forming polymer melt under shear is mentioned.Comment: 38 pages, 11 figures, to appear in J. Phys.: Condens. Matte
Fermionic Molecular Dynamics
A quantum molecular model for fermions is investigated which works with
antisymmetrized many-body states composed of localized single-particle wave
packets. The application to the description of atomic nuclei and collisions
between them shows that the model is capable to address a rich variety of
observed phenomena. Among them are shell effects, cluster structure and
intrinsic deformation in ground states of nuclei as well as fusion, incomplete
fusion, dissipative binary collisions and multifragmentation in reactions
depending on impact parameter and beam energy. Thermodynamic properties studied
with long time simulations proof that the model obeys Fermi-Dirac statistics
and time averaging is equivalent to ensemble averaging. A first order
liquid-gas phase transition is observed at a boiling temperature of for finite nuclei of mass .Comment: 61 pages, several postscript figures, uses 'epsfig.sty'. Report to be
published in Prog. Part. Nucl. Phys. 39. More information available at
http://www.gsi.de/~schnack/fmd.htm
Phase changes in 38 atom Lennard-Jones clusters. II: A parallel tempering study of equilibrium and dynamic properties in the molecular dynamics and microcanonical
We study the 38-atom Lennard-Jones cluster with parallel tempering Monte
Carlo methods in the microcanonical and molecular dynamics ensembles. A new
Monte Carlo algorithm is presented that samples rigorously the molecular
dynamics ensemble for a system at constant total energy, linear and angular
momenta. By combining the parallel tempering technique with molecular dynamics
methods, we develop a hybrid method to overcome quasi-ergodicity and to extract
both equilibrium and dynamical properties from Monte Carlo and molecular
dynamics simulations. Several thermodynamic, structural and dynamical
properties are investigated for LJ, including the caloric curve, the
diffusion constant and the largest Lyapunov exponent. The importance of
insuring ergodicity in molecular dynamics simulations is illustrated by
comparing the results of ergodic simulations with earlier molecular dynamics
simulations.Comment: Journal of Chemical Physics, accepte
Ab-Initio Molecular Dynamics
Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are
very powerful computational techniques that provide detailed and essentially
exact information on classical many-body problems. With the advent of ab-initio
molecular dynamics, where the forces are computed on-the-fly by accurate
electronic structure calculations, the scope of either method has been greatly
extended. This new approach, which unifies Newton's and Schr\"odinger's
equations, allows for complex simulations without relying on any adjustable
parameter. This review is intended to outline the basic principles as well as a
survey of the field. Beginning with the derivation of Born-Oppenheimer
molecular dynamics, the Car-Parrinello method and the recently devised
efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer
molecular dynamics, which unifies best of both schemes are discussed. The
predictive power of this novel second-generation Car-Parrinello approach is
demonstrated by a series of applications ranging from liquid metals, to
semiconductors and water. This development allows for ab-initio molecular
dynamics simulations on much larger length and time scales than previously
thought feasible.Comment: 13 pages, 3 figure
A Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization
The Bell-Evans-Polanyi principle that is valid for a chemical reaction that
proceeds along the reaction coordinate over the transition state is extended to
molecular dynamics trajectories that in general do not cross the dividing
surface between the initial and the final local minima at the exact transition
state. Our molecular dynamics Bell-Evans-Polanyi principle states that low
energy molecular dynamics trajectories are more likely to lead into the basin
of attraction of a low energy local minimum than high energy trajectories. In
the context of global optimization schemes based on molecular dynamics our
molecular dynamics Bell-Evans-Polanyi principle implies that using low energy
trajectories one needs to visit a smaller number of distinguishable local
minima before finding the global minimum than when using high energy
trajectories
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