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LH13117

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

  • 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