Dmytro Bykov joined the Scientific Computing Team in National Center for Computational Sciences on June 5th 2017. Before that he was Junior Group Leader at Max Planck Institute for Chemical Energy Conversion (Germany) and Marie Curie Postdoctoral Research Fellow at Aarhus University (Denmark) in the group of Prof. Poul Jorgensen. Dmytro got his PhD in Theoretical Chemistry from University of Bonn (Germany) working with Prof. Frank Neese. His Master and Bachelor degrees in Physical Chemistry are from Kiev National University (Ukraine). Dmytro’s main interests lie in development of new methods in theoretical chemistry, their efficient and parallel implementations as well as in applying theoretical methods for predicting chemical reactivity and spectroscopy.


University of Bonn
Theoretical Chemistry
Doctor of Philosophy (Ph.D.)

R&D Activities Contributions

Center for Accelerated Application Readiness (CAAR) - In preparation for next-generation supercomputer Summit, the Oak Ridge Leadership Computing Facility (OLCF) selected 13 partnership projects into its Center for Accelerated Application Readiness (CAAR)…


Bykov, D., Kjaergaard T. “The GPU‐enabled divide‐expand‐consolidate RI‐MP2 method (DEC‐RI‐MP2)” J Comp Chem (2017), 38(4), 228.
Bykov, D., Petrenko, T., Izsak, R., Kossmann, Becker, U., Valeev, E., Neese, F. "Efficient Calculation of Analytic Second Derivatives of Hartree-Fock and Hybrid DFT Energies. A Detailed Analysis of Different Approximations" Mol. Phys. (2015), 113(13-14): 1961-1977.
Kjærgaard, T., Baudin P., Bykov, D., Kristensen, K., Jørgensen P. “The divide–expand–consolidate coupled cluster scheme” WIREs Comput Mol Sci ( 2017), e1319. doi:10.1002/wcms.1319