We are carrying out research in several areas of dynamics and electronic structure, with a special emphasis on applying quantum mechanics to the treatment of large and complex systems.
• We have proposed and are further developing a new kind of density functional theory, beyond Kohn–Sham theory, in which a multilayer perceptron learns a density functional as a nonlinear function of integral descriptors. This new theory is called integral-features density functional theory.
• With Laura Gagliardi and her group, we are developing and extending another beyond-Kohn–Sham form of density functional theory, namely multiconfiguration nonclassical-energy functional theory (special case: multiconfiguration pair-density functional theory) as an improved way to treat systems with strong correlation.
• We are developing new density functionals for applications of integral-features density functional theory, multiconfiguration nonclassical-energy functional theory, and Kohn–Sham density functional theory in chemistry and physics.
• We are developing new tools, including new diabatization, compatibilization, and state-interaction methods, for simulations involving electronically excited states, and we are applying these methods to photodissociation, photocatalysis, spectroscopy, and electronically nonadiabatic collisions.
• New methods are being developed for both generic and system-specific potential functions to make simulations more accurate and more efficient.
• We are using machine intelligence to fit coupled potential energy surfaces and to parameterize new density functionals and pair-density functionals.
• We are studying structure, magnetism, and catalysis in metal-organic frameworks with a special emphasis on inorganometallic catalysis design and optimization.
• Dynamics calculations are being carried out for combustion, pressure-dependent reactions, atmospheric reactions important for climate, and collisions in high-enthalpy air.