Comments for experts:
- ``boundary conditions'' - periodic, antiperiodic, frozen
or free or some combination.
- ``given potential'' - these can be as simple as a Lennard Jones,
or as complex as the Car-Parinello scheme where one solves
Schroedinger's equation at each timestep. We usually use something
in between - either tightbinding or good classical potentials
like the Brenner version of the Tersoff potential. See
potential expressions.
- ``heat/cool/stretch/shake/strike'' -
different thermodynamic ensembles need to
be used and their implementation is sometimes awkward.
- The first and third points mainly affect the startup time,
the second and third points point greatly affect the size of the code and
the time and memory demands.
- My main personal interest is in geometrical structures,
disordered systems and their visualization. The best sources of
interesting problems are laboratory experiments.