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Unrestricted Divide-Expand-Consolidate Coupled Cluster Methods for Large Open-Shell Molecules

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Publications

The molecular gradient using the divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation theory: The DEC-RI-MP2 gradient

Author(s): Dmytro Bykov, Kasper Kristensen, Thomas Kjærgaard
Published in: The Journal of Chemical Physics, Issue 145/2, 2016, Page(s) 024106, ISSN 0021-9606
DOI: 10.1063/1.4956454

Indefinitely stable iron(IV) cage complexes formed in water by air oxidation

Author(s): Stefania Tomyn, Sergii I. Shylin, Dmytro Bykov, Vadim Ksenofontov, Elzbieta Gumienna-Kontecka, Volodymyr Bon, Igor O. Fritsky
Published in: Nature Communications, Issue 8, 2017, Page(s) 14099, ISSN 2041-1723
DOI: 10.1038/ncomms14099

Massively parallel and linear-scaling algorithm for second-order Møller–Plesset perturbation theory applied to the study of supramolecular wires

Author(s): Thomas Kjærgaard, Pablo Baudin, Dmytro Bykov, Janus Juul Eriksen, Patrick Ettenhuber, Kasper Kristensen, Jeff Larkin, Dmitry Liakh, Filip Pawłowski, Aaron Vose, Yang Min Wang, Poul Jørgensen
Published in: Computer Physics Communications, Issue 212, 2017, Page(s) 152-160, ISSN 0010-4655
DOI: 10.1016/j.cpc.2016.11.002

The GPU-enabled divide-expand-consolidate RI-MP2 method (DEC-RI-MP2)


Published in: ISSN 0192-8651
DOI: 10.1002/jcc.24678