Dmytro Bykov joined the Scientific Computing Team in National Center for Computational Sciences on June 5th. Before that he was Marie Curie Postdoctoral Research Fellow at Aarhus University (Denmark). Dmytro got his PhD in Theoretical Chemistry from University of Bonn (Germany) and his Master and Bachelor degrees from Kiev National University (Ukraine). His 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
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., 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

- Bykov, D., Kjaergaard T. “The GPU‐enabled divide‐expand‐consolidate RI‐MP2 method (DEC‐RI‐MP2)” J Comp Chem (2017), 38(4), 228.