Molecular Dynamics Simulation

✍ Scribed by Giovanni Ciccotti, Mauro Ferrario, Christof Schuette

Publisher: MDPI
Year: 2014
Tongue: English
Leaves: 628
Category: Library

No coin nor oath required. For personal study only.

✦ Synopsis

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.

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