Dmytro Bykov Group Leader in Computing for Chemistry & Materials Contact BYKOVD@ORNL.GOV All Publications Benchmarking third-order cluster perturbation theory for electronically excited states... The divide expand consolidate scheme for unrestricted second order Møller–Plesset perturbation theory ground state energie... Ensemble Simulations on Leadership Computing Systems Breaking the Million-Electron and 1 EFLOP/s Barriers: Biomolecular-Scale Ab Initio Molecular Dynamics Using MP2 Potentials Observation of a promethium complex in solution Experiences readying applications for Exascale Coupled cluster theory on modern heterogeneous supercomputers Massively parallel GPU enabled third-order cluster perturbation excitation energies for cost-effective large scale excitation energy calculations [Fe4S4] cubane in sulfite reductases: new insights into bonding properties and reactivity Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor Expanding manganese(IV) aqueous chemistry: unusually stable water-soluble hexahydrazide clathrochelate complexes Pre-exascale accelerated application development: The ORNL Summit experience Pre-exascale accelerated application development: The ORNL summit experience Multilayer Divide-Expand-Consolidate Coupled-Cluster Method: Demonstrative Calculations of the Adsorption Energy of Carbon Dioxide in the Mg-MOF-74 Metal–Organic Framework Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies Activation of olefins via asymmetric Brønsted acid catalysis Activation of olefins via asymmetric Brønsted acid catalysis Massively Parallel and Linear-Scaling Algorithm for Second-Order Møller-Plesset Perturbation Theory Applied to the Study of Supramolecular Wires A local framework for calculating coupled cluster singles and doubles excitation energies (LoFEx-CCSD)... Organizations Computing and Computational Sciences Directorate National Center for Computational Sciences Science Engagement Section Advanced Computing for Chemistry and Materials Group National Institute for Computational Sciences User Facilities Oak Ridge Leadership Computing Facility
