This corresponds to a small Ab Initio Molecular Dynamics tutorial that
I give to the
RFCT students in
M2. This tutorial uses CPMD to perform the
For now, you can just download the tutorial document as a
PDF file, as well as the input
files as a Zip archive.
Here are also the output files, by topic:
Si8. To compute the g(r) function, I usually use VMD. However, you can also use this simple code: gofr.f90. It has one major drawback: it does not apply periodic boundaries.
For all the exercises, I have deleted the RESTART.1 files. I also put the different parts in different directories usually called: optwfn, optgeom, MD1, MD2, ...
I am also giving a lecture on Molecular Dynamics. Here is the
color PDF version in english,
as well as a (slightly outdated) french version.
If you want to print it, I advice you to use these versions:
Last update: 11/2009