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Molecular Dynamics Simulation

Molecular Dynamics Simulation

Molecular Dynamics Simulation

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Year:2014
Publisher:MDPI
Pages:628 pages
Language:english
Since:26/05/2017
Size:24.53 MB
License:CC-BY

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Condensed matter systems, ranging from simple fluids and solids to complex multicomponent materials and even biological matter, are governed by well understood laws of physics, within the formal theoretical framework of quantum theory and statistical mechanics. On the relevant scales of length and time, the appropriate ‘first-principles’ description needs only the Schroedinger equation together with Gibbs averaging over the relevant statistical ensemble. However, this program cannot be carried out straightforwardly—dealing with electron correlations is still a challenge for the methods of quantum chemistry. Similarly, standard statistical mechanics makes precise explicit statements only on the properties of systems for which the many-body problem can be effectively reduced to one of independent particles or quasi-particles.

As the interactions among so many degrees of freedom introduce nontrivial correlations between them, only computer simulation provides us with a methodic route to make accurate explicit predictions for the static and dynamic properties of many-body physical systems starting from first principles. The molecular dynamics simulation method (MD) was introduced in the 1950s, shortly after the ‘companion’ Monte Carlo method. Since then, the scope of both has been rapidly expanding. Despite the fact that suitable computing facilities were scarce, very slow, and with very small storage capacities compared to present-day facilities, immediately important and, at the time, rather surprising discoveries were made—notably that hard spheres crystallize at a density long before close packing has been achieved and that dynamic correlations in fluids exhibit long time tails. These have been the starting point of a great variety of methodological developments, with many exciting technical extensions still under development, providing broad applications and opportunities for important discoveries.

Nowadays, with pervasive high-speed networking and powerful massively-parallel computers at the hands of every scientist, advances in simulation methods are progressing at a breathtaking speed. Molecular dynamics computer simulation offers the advantage that connections can be established between the models of condensed matter on different scales and the hierarchy, from the sub-Angstrom scale—where one deals with effects due to the electrons, up to the mesoscopic and macroscopic scales relevant for living matter.

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