Our research centers on the development and application of methods that predict the electronic structure of interesting molecules. Exciting progress has occurred over the last decade to the extent that many ground state molecular properties are accurately and routinely calculated. In cases of exotic transient species, theoretical approaches can in fact be the most feasible tool available. We seek to open new classes of chemical problems to study via electronic structure theory. Realization of this goal generally requires the coupling of fundamental quantum mechanics with large scale scientific computing.
Electronic structure theory is broad in scope with existing connections to many branches of experimental chemistry, and the potential for many more. Interesting molecules may range from diatomics through medium sized organic and inorganic species to adsorbate-surface systems. The molecules may be in their ground electronic state or they may be electronically excited. Time-independent properties such as geometric structure and relative energies are often of interest, or we may be concerned with transitions between levels and dynamical processes.
As of Spring 2023, the following list contains some of the topics (but not all) that we are interested in:
- Density Functional Theory benchmark and development, Combination of QM and ML
- State-specific Excited State Theories: ΔCC, ΔASCI, ROKS, Non-orthogonal CIS (NOCIS), OC-NOCIS
- Relativistic Quantum Mechanics, Spin-Orbit Coupling
- Heterogeneous/Homogeneous Catalysis
- Energy Decomposition Analysis (EDA)
- Local Correlation
- NMR, Analytical Derivatives
- Quantum Computing, Quantum Algorithms, Selected CI
- Extended tight-binding DFT
- Density corrected DFT
- Method Development for Extended Systems