We work on the development of first-principles based adiabatic reactive potentials, primarily ReaxFF, and newer generation reactive potentials, polarizable charge equilibration potentials (pQeq), and polarizable Gaussian-based ReaxFF, and on non-adiabatic explicit-electron quantum-based potentials for systems with a high number of electronically excited states, including the electron force field, eFF, for systems with low Z numbers, and the Gaussian Hartree Approximated (GHA) method with angular momentum projection operators, for systems containing high Z elements.

Materials
Most elements in the periodic table, up to and including d-block.

Bibliography
http://www.wag.caltech.edu/home/ajaramil/publicat.html#Publications
http://www.wag.caltech.edu/publications/papers/