Chemical theory is routinely used to interpret experimental results and guide designs of new experiments. Truly predictive theoretical methods which can replace some or most experiments are nevertheless still elusive. The goal of our research is to develop quantum mechanical methods which can predict, rather than explain, properties of molecules and materials. This objective can only be achieved by advancing molecular structure theory in accord with modern numerical methods and computer resources. Some of the ongoing efforts include:
- Development of explicitly correlated quantum mechanical methods which describe molecular structures and properties more accurately and at a lower cost than the standard methods.
- Exploration of non-Born-Oppenheimer methods which take into account the quantum mechanical nature of atomic nuclei. Such methods can be used to explain the fine details of molecular spectra or describe tunneling of proton in enzymatic reactions.
- Description of charge transfer processes in organic electronic materials and devices.
- Development of advanced software for computation of electronic structure, including massively scalable explicitly correlated code and a compiler for electronic structure integrals.
- A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions. David S. Hollman, Henry F. Schaefer III, and Edward F. Valeev, J. Chem. Phys. 142, 154106 (2015). http://dx.doi.org/10.1063/1.4917519.
- Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple. Fabijan Pavosevic, Frank Neese, and Edward F. Valeev, J. Chem. Phys. 141, 054106 (2014). http://dx.doi.org/10.1063/1.4890002.
- Computing molecular correlation energies with guaranteed precision. Florian A. Bischoff and Edward F. Valeev, J. Chem. Phys. 139, 114106 (2013). http://dx.doi.org/10.1063/1.4820404.
- Prediction of Reaction Barriers and Thermochemical Properties with Explicitly Correlated Coupled-Cluster Methods: A Basis Set Assessment. J. Zhang and E. F. Valeev, J. Chem. Theor. Comp. 8, 3175-3186 (2012). http://dx.doi.org/10.1021/ct3005547.
- Explicitly Correlated R12/F12 Methods for Electronic Structure. L. Kong, F. A. Bischoff, and E. F. Valeev, Chem. Rev. 112, 75 (2012). http://dx.doi.org/10.1021/cr200204r.
- Dirac Medal of the WATOC, 2015
- Camille Dreyfus Teacher-Scholar Award, 2010
- NSF CAREER Award, 2009
- Alfred P. Sloan Research Fellow, 2009
- ACS Hewlett-Packard Outstanding Young Investigator Award, 2009
- Wiley International Journal of Quantum Chmeistry Young Investigator Award, 2007
- M.S. Higher Chemistry College of Russian Academy of Sciences, Moscow, Russia, 1996
- Ph.D. University of Georgia, 2000
- Research Scientist II, Center for Computational Molecular Science and Technology, Georgia Institute of Technology, 2001–2006