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Edward F. Valeev

Associate Professor

Theoretical Chemistry

Office: 1103 Hahn Hall South
Phone: 540-231-8218
Fax: 540-231-3255
Group Website:

MS Higher Chemistry College of Russian Academy of Sciences, Moscow, Russia, 1996
PhD University of Georgia, Athens, GA, 2000
Research Scientist II, Center for Computational Molecular Science and Technology, Georgia Institute of Technology, 2001-2006

Associate Professor of Chemistry, Virginia Tech, 2006-present

Honors and Awards:
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 Chemistry Young Investigator Award, 2007

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.

1. “Scalar relativistic explicitly correlated R12 methods.”, F. A. Bischoff, E. F. Valeev, W. Klopper, and C. L. Janssen, J. Chem. Phys. 132, 214104 (2010).

2. “Universal perturbative explicitly-correlated basis set incompleteness correction.”, M. Torheyden and E. F. Valeev, J. Chem. Phys. 131, 171103 (2009).

3. “Is the adiabatic approximation sufficient to account for the post-Born-Oppenheimer effects on molecular electric dipole moments?”, S. L. Hobson, E. F. Valeev, A. G. Cs ́asz ́ar, and J. F. Stanton, Mol Phys. 107, 1153-1159 (2009).

4. “Coupled cluster methods with perturbative inclusion of explicitly correlated terms: A preliminary investigation.”,
E. F. Valeev, Phys. Chem. Chem. Phys. 10, 106-113 (2008). Editor’s choice for Hot Article.

5. “R12 methods in explicitly correlated molecular electronic structure theory.”, W. Klopper, F. R. Manby, S. Ten-
no, and E. F. Valeev, Int. Rev. Phys. Chem. 25, 427 (2006).


Edward Valeev