Our research centers on application and development of electronic structure theory and molecular dynamics. The main areas of interest are catalytic properties of metal nanoclusters, coherent control of chemical reactions and electronic structure methods for strongly correlated electrons.
Biological and bio-inspired hydrogen catalysis
Molecular hydrogen is considered to be an ideal “green” energy carrier and potential transportation fuel. However, for large scale use, a cost-effective and carbon-free method for hydrogen production and cleavage must be developed. One way to do this is to replace expensive platinum catalysts, traditionally used in fuel cells, with catalysts based on more common transition metals. In biological systems, hydrogen production and cleavage are catalyzed by the class of metalloenzymes called hydrogenases. The active sites of hydrogenases contain small iron or nickel-iron clusters. Therefore, a promising approach toward developing a low-cost transition metal catalyst would be to utilize some functional model (mimic) of hydrogenases. Theoretical methods are invaluable for giving insight into the mechanisms of these catalytic reactions. The goal of the project is to elucidate the fundamental mechanisms of catalytic hydrogen cleavage and production using high-level ab initio electronic structure and molecular dynamics methods.
Coherent control of chemical reactions
Control of chemical reactions with lasers has been a dream of chemists for many years. We are interested in the development of computational methods which can be used to uncover the physical processes behind coherent control experiments. The goal of a typical coherent control method is to find a laser field which "guides" a molecular system from state X to state Y. To achieve this we are integrating ab initio molecular dynamics methods with local and global control schemes. The new computational methods will be applied to control of unimolecular photodissociation reactions, yield increase in simple bimolecular reactions, and selective chemical bond rearrangement under strong-field conditions.
Explicitly correlated electronic structure methods
Many interesting and potentially important molecules and clusters can not be accurately described by modern electronic structure methods due to the presence of strongly correlated electrons. Examples of such systems include transition metal clusters, transition states of chemical reactions and excited electronic states. We recently proposed an approach based on variational optimization of a traditional MCSCF wave function multiplied by a Jastrow factor, represented by two-electron geminals. This explicitly correlated method is capable of recovering a significant fraction of the correlation energy and accelerating convergence with respect to the size of the one-electron basis at the same time. It is expected to provide a long-sought reliable electronic structure method for multistate molecular dynamics and coherent control simulations.
- Postdoctoral Scholar (2009-2011), Stanford University (Todd J. Martinez)
- Postdoctoral Fellow (2006-2008), Australian National University (Peter M.W. Gill)
- Ph.D. (2005), Iowa State University (Mark S. Gordon)
- Candidate of Science (2003), Kirensky Institute of Physics (Pavel V. Avramov, Sergey G. Ovchinnikov)
- B.S. (1999), Siberian State Aerospace University