OpenKIM Username: ajaramil
OpenKIM User ID: d8a9488f-7016-4e5b-9fe1-722b84cc8ffe
Description of Work —
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.
Most elements in the periodic table, up to and including d-block.
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