ENGLISH

Molecular Dynamics Simulation

By Mauro Ferrario , Giovanni Ciccotti , Christof Schuette

Book information

Publisher
mdpi
Year
2014
ISBN
3906980650, 9783906980652
Language
english
Format
PDF
Filesize
24 MB (25125629 bytes)
Pages
627\628
Topic
Biology Biophysics
Time added
2022-11-02 11:05:20

Description

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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