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DECOS

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

Total Cost €

0

EC-Contrib. €

0

Partnership

0

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 DECOS project word cloud

Explore the words cloud of the DECOS project. It provides you a very rough idea of what is the project "DECOS" about.

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Project "DECOS" data sheet

The following table provides information about the project.

Coordinator
AARHUS UNIVERSITET 

Organization address
address: NORDRE RINGGADE 1
city: AARHUS C
postcode: 8000
website: www.au.dk

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 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

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    AARHUS UNIVERSITET DK (AARHUS C) coordinator 212˙194.00

Map

 Project objective

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.

 Publications

year authors and title journal last update
List of publications.
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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