Anna Krylov is the Gabilan distinguished professor in science and engineering and a professor of chemistry at USC, working in the highly specialized area of theoretical and computational quantum chemistry. Her research is focused on theoretical modeling of open-shell species and electronically excited species. Krylov develops robust black-box methods to describe multi-configurational wave functions in single-reference formalisms and implements these approaches in efficient computer codes using novel algorithms. She is one of the lead developers and a board member of Q-Chem, a state-of-the-art electronic structure program.
In collaboration with experimental laboratories, Krylov uses computational chemistry to investigate the role that radicals and electronically excited species play in combustion, gas- and condensed-phase chemistry, solar energy, bioimaging, and ionization-induced processes in biology. Krylov developed the spin-flip approach, which extends coupled-cluster and density functional methods to diradicals, triradicals, and bond-breaking. She also develops many-body theories for describing metastable electronic states (resonances) and tools for spectroscopy modeling (including non-linear optical properties).
Using the HPC facility, Kyrlov teaches the graduate course, “Theory and Practice of Molecular Electronic Structure,” which incorporates Q-Chem and IQmol software. The class provides students with working knowledge of and hands-on experience in quantum chemical methods for chemists, so that the students may employ these techniques in their own research.
Krylov has received several rewards for her research, including the Dirac Medalfrom the World Association of Theoretical and Computational Chemists (WATOC), the Theoretical Chemistry Award from the Physical Chemistry Division of the American Chemical Society, and the Bessel Research Award from the Humboldt Foundation. She is a Fellow of the American Physical Society, the American Chemical Society, and the American Association for the Advancement of Science. She is also an elected member of the International Academy of Quantum Molecular Science as well as a board member of WATOC.
ABOVE: An illustration of the electronic structure of molecular magnets characterized by spin-flip DFT methods. Natural orbitals quantify the extent of delocalization of the formally unpaired electrons and their interactions. This work, initiated as a course project for CHEM 545, became a part of Natalie Orms’s Ph.D. thesis and is now being prepared for publication. (Image courtesy of Natalie Omrms and Pavel Pokhilko.)