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

Project Information

DECOS

Grant agreement ID: 657514

DOI

10.3030/657514

Project closed

EC signature date 18 March 2015

Start date 1 April 2015

End date 31 March 2017

Funded under

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Total cost

€ 212 194,80

EU contribution

€ 212 194,80

Coordinated by

AARHUS UNIVERSITET
Denmark

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Publications

Peer reviewed articles (5)

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
Publisher: American Institute of Physics
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
Publisher: Nature Publishing Group
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
Publisher: Elsevier BV
DOI: 10.1016/j.cpc.2016.11.002

A local framework for calculating coupled cluster singles and doubles excitation energies (LoFEx-CCSD)

Author(s): Pablo Baudin, Dmytro Bykov, Dmitry Liakh, Patrick Ettenhuber, Kasper Kristensen
Published in: Molecular Physics, 2017, Page(s) 1-10, ISSN 0026-8976
Publisher: Taylor & Francis
DOI: 10.1080/00268976.2017.1290836

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

Author(s): Dmytro Bykov, Thomas Kjaergaard
Published in: Journal of Computational Chemistry, Issue 38/4, 2017, Page(s) 228-237, ISSN 0192-8651
Publisher: John Wiley & Sons Inc.
DOI: 10.1002/jcc.24678