Parallel Implementation of Hilbert-space Multireference Coupled Cluster Methods and Application on Excited States
Public support
Provider
Ministry of Education, Youth and Sports
Programme
KONTAKT II
Call for proposals
KONTAKT II 3 (SMSM2013LH3)
Main participants
Ústav fyzikální chemie J. Heyrovského AV ČR, v. v. i.
Contest type
VS - Public tender
Contract ID
MSMT-16744/2013
Alternative language
Project name in Czech
Hilbert-space multireferenční coupled cluster metody, jejich paralelní implementace a aplikace na excitované stavy
Annotation in Czech
Cílem tohoto projektu je paralelně implementovat Universal State-Selective (USS) korekci k multireferenčním Hilbert-space coupled cluster (MRCC) metodám a stavově univerzální multireferenční coupled cluster (SU-MRCC) metodu do programu NWChem, a poté s touto implementací provést výpočty excitovaných stavů molekul. Paralelní implementace umožní efektivně využít výpočetní sílu paralelních superpočítačů a počítat tak zajímavé systémy se stovkami orbitalů. Tento projekt navazuje na naši předchozí úspěšnou paralelní implementaci Mukherjeeho a Brillouin-Wignerovy MRCC metody do programu NWChem.
Scientific branches
R&D category
ZV - Basic research
CEP classification - main branch
CF - Physical chemistry and theoretical chemistry
CEP - secondary branch
—
CEP - another secondary branch
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OECD FORD - equivalent branches <br>(according to the <a href="http://www.vyzkum.cz/storage/att/E6EF7938F0E854BAE520AC119FB22E8D/Prevodnik_oboru_Frascati.pdf">converter</a>)
10403 - Physical chemistry
Completed project evaluation
Provider evaluation
U - Uspěl podle zadání (s publikovanými či patentovanými výsledky atd.)
Project results evaluation
Our new correction for the multireference coupled cluster methods, which we developed and tested in collaboration with the group of Dr. Karol Kowalski in U.S., significantly improves an accuracy of these approaches, and partially solve some fundamental drawbacks, like the lack of size-extensivity in the BWCC method. The newest variant is based on the approximation of the higher-order projections, which significantly decreases the computational cost, without any major influence to the accuracy. We have developed an optimized and highly scalable implementation in NWChem, which could be used for highly accurate calculations of the ground and excited states of large electronic systems. Results from our project has been published in the Journal of Physical Chemistry. The manuscript with the newest results has been just submitted to the same journal.
Solution timeline
Realization period - beginning
Mar 1, 2013
Realization period - end
Dec 31, 2015
Project status
U - Finished project
Latest support payment
Feb 27, 2015
Data delivery to CEP
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data delivery code
CEP16-MSM-LH-U/01:1
Data delivery date
Oct 9, 2017
Finance
Total approved costs
1,252 thou. CZK
Public financial support
1,252 thou. CZK
Other public sources
0 thou. CZK
Non public and foreign sources
0 thou. CZK