Explore the words cloud of the DECOS project. It provides you a very rough idea of what is the project "DECOS" about.
The following table provides information about the project.
Coordinator |
AARHUS UNIVERSITET
Organization address contact info |
Coordinator Country | Denmark [DK] |
Project website | http://qleap.au.dk/profile/ |
Total cost | 212˙194 € |
EC max contribution | 212˙194 € (100%) |
Programme |
1. H2020-EU.1.3.2. (Nurturing excellence by means of cross-border and cross-sector mobility) |
Code Call | H2020-MSCA-IF-2014 |
Funding Scheme | MSCA-IF-EF-ST |
Starting year | 2015 |
Duration (year-month-day) | from 2015-04-01 to 2017-03-31 |
Take a look of project's partnership.
# | ||||
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1 | AARHUS UNIVERSITET | DK (AARHUS C) | coordinator | 212˙194.00 |
Computational chemistry is a modern and multidisciplinary subject, which underpins many areas of chemistry, physics, biology and material science. Due to recent advances in both theory and computational facilities, it is now quite clear that computational chemistry has reached the point where it should be considered as an equal partner to experiment and that in some cases it may even guide and unite the experimental efforts across multiple scientific disciplines. The proposed “DECOS” project (Unrestricted Divide-Expand-Consolidate Coupled Cluster Methods for Large Open-Shell Molecules), addresses one of the most challenging problems of contemporary computational chemistry: the ability of theoretical modeling to describe accurately large open-shell systems (molecules with one or more unpaired electrons) at affordable computational costs. To this end the Divide-Expand-Consolidate (DEC) scheme must be extended to unrestricted formalism. The new method constitutes crucial breakthrough because it combines linear scaling and rigorous error control of the established DEC scheme with the ability of treating large open-shell systems for biological and industrial use. Indeed, magnetic and catalytic properties, reactivity and spectroscopy often must be entirely attributed to special electronic structure of the open-shell systems. Additionally, through collaboration with Oak Ridge National Laboratory, the new methods will be implemented, tested and run on “TITAN” – one of the largest super computers in the world. Besides cutting edge science proposed in the project, it will also become a crucial step towards reaching professional maturity and independence in the applicant’s career. The project has potential for creating broad scientific impact and to establish long-term collaborations. Also, it assures the new knowledge will be secured, transferred and applied fully. The proposed developments will likewise be used and maintained for many years beyond the lifetime of the grant.
year | authors and title | journal | last update |
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2017 |
Stefania Tomyn, Sergii I. Shylin, Dmytro Bykov, Vadim Ksenofontov, Elzbieta Gumienna-Kontecka, Volodymyr Bon, Igor O. Fritsky Indefinitely stable iron(IV) cage complexes formed in water by air oxidation published pages: 14099, ISSN: 2041-1723, DOI: 10.1038/ncomms14099 |
Nature Communications 8 | 2019-07-24 |
2017 |
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 Massively parallel and linear-scaling algorithm for second-order Møller–Plesset perturbation theory applied to the study of supramolecular wires published pages: 152-160, ISSN: 0010-4655, DOI: 10.1016/j.cpc.2016.11.002 |
Computer Physics Communications 212 | 2019-07-24 |
2017 |
Pablo Baudin, Dmytro Bykov, Dmitry Liakh, Patrick Ettenhuber, Kasper Kristensen A local framework for calculating coupled cluster singles and doubles excitation energies (LoFEx-CCSD) published pages: 1-10, ISSN: 0026-8976, DOI: 10.1080/00268976.2017.1290836 |
Molecular Physics | 2019-07-24 |
2017 |
Dmytro Bykov, Thomas Kjaergaard The GPU-enabled divide-expand-consolidate RI-MP2 method (DEC-RI-MP2) published pages: 228-237, ISSN: 0192-8651, DOI: 10.1002/jcc.24678 |
Journal of Computational Chemistry 38/4 | 2019-07-24 |
2016 |
Dmytro Bykov, Kasper Kristensen, Thomas Kjærgaard The molecular gradient using the divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation theory: The DEC-RI-MP2 gradient published pages: 24106, ISSN: 0021-9606, DOI: 10.1063/1.4956454 |
The Journal of Chemical Physics 145/2 | 2019-07-24 |
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