Atomistic simulation and visualization:
modeling in the world of condensed matter
Numerical modeling of condensed matter systems is a rapidly developing
field of both intrinsic and technological interest. Nanoscale systems are
natural candidates for such studies. Schroedinger's equation can only be
solved analytically for the hydrogen atom. Helium, or the hydrogen
molecule already require a numerical solution, and even nanoscale
condensed matter systems require sophisticated numerical methods.
Modeling in tandem with laboratory experiments is the ideal. In principle,
the application of Newton's equations of motion to potentials generated
from the solution of Schroedinger's equation can model any process that
can occur, and generate any measurement that can be made in the
laboratory. In practice, computational shortcuts are required even for
picoseconds at the nanoscale.
I will give an introduction to atomistic simulation and visualization with
examples from our models of melting of metals and studies of
carbon allotropes such as nanotubes and nanodiamonds, and compare the
results with laboratory experiments.
Visualizations for hydrogen atom wavefunctions made with our visualization
software and useful for teaching purposes will also be shown.
The full set of slides can be found here.