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شیمی::
شبیه سازی دینامیک مولکولی
The solution of the Schrdinger equation allows for computing the exact inter- atomic potentials that could then be used to perform accurate molecular dynamics simulations.
The solution of the Schrdinger equation could provide an excellent description of the world at the nanometric scale, as well as accurate interatomic potentials to be used in molecular dynamics simulations.
Molecular dynamics simulations, despite their conceptual simplicity, are rife with diverse difficulties of different natures:
In this section, we illustrate the emergence of macroscopic behaviors from the extremely detailed atomic description, justifying the interest in conducting molecular dynamics simulations despite the overly small scales (in space and time) attainable nowadays.
Thermal diffusivity emerges from molecular dynamics simulations (color figure online)
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