This page is partly extracted from the carbon movies made by the Computational Physics Group. Versions of these in mpg format can be downloaded: [carbon-1.mpg][carbon-2.mpg][carbon-3.mpg][carbon-4.mpg][carbon-5.mpg][C-Hdiff.mpg].
There are also some new mpgs you may look at: here , on my group's Publications page and the movie that forms part of the advertising video for the PRACE, the European Supercomputer consortium.
This topic can be a little circular - in modelling solids one must use more than one type of algorithm, and it is a bit hard to separate their descriptions. Lots of topics like boundary conditions, interaction potentials and visualization are common for any atomistic modelling process. Molecular dynamics is common to other systems, liquids, gases, molecules, aeroplanes etc.
A very basic understanding at a macrcoscopic level is here.
Lets continue with general introduction (note that the continuation links within the slide belong to other presentations, please use back button to follow this part:
[ Computational Condensed Matter ] [ Statistical Mechanics ]
Go for it: [What we do ] [ ctd ] [How we do it ] [ Details ]
Lets summarize a bit: Molecular Dynamics is simply solving Newton's equations of motion (F=ma) for atoms and molecules. This requires:
(For carbon modeling in the Computational Physics group we used the potentials of Tersoff [Phys.Rev.Lett. 61 (1988) 2879] and Brenner [Phys.Rev.B 42 (1990) 9458])
(The Computational Physics group usually uses the leap-frog, Gear predictor-corrector or verlet algorithms. See Guy's project that compared several algorithms.)
(The computational Physics group does interactive visualization in OpenGL/mesa and C, using our own AViz package.)
for example, the Computational Physics group's carbon modeling was motivated by the desire to explain certain ion implantation results of Rafi Kalish and data on CVD diamond films of Alon Hoffman. We also relate to experimental measurements of heat capacity, thermal conductivity, and phonon spectra of diamond and study amorphous diamond (Anastasia Sorkin). Other experimental/computational projects include melting due to vacancies and impurities (Amit Kanigel, Slava Sorkin with Emil Polturak) and aluminium on alumina (Adham Hasibon and Geri Wagner with Wayne Kaplan).