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Efficient methods for ab-initio non-adiabatic molecular dynamics

Project goals

The aim of this project is to develop, assess, and apply efficient methods for ab-initio non-adiabatic molecular dynamics. In particular, we intend to circumvent the explicit calculation of the non-adiabatic couplings, which typically represents a computational bottleneck. As has been shown by Persico et al., the probabilities of non-adiabatic transitions can be approximately calculated by a local diabatization procedure and we would like to transfer this approach (so far implemented within semiempirical MD) to ab-initio MD based on multireference CI and on time-dependent DFT techniques. The developed methods will be applied to photochemistry of organic and biologically relevant compounds (in collaboration with H. Lischka) and to study of time-dependent optical properties and reactivity of small metal clusters and their complexes with organic ligands (in collaboration with V. Bonacic-Koutecky).

Keywords

ab initiomolecular dynamicsnon-adiabatic processes

Public support

  • Provider

    Academy of Sciences of the Czech Republic

  • Programme

    Grants of distinctly investigative character focused on the sphere of research pursued at present particularly in the Academy of Sciences of the Czech Republic

  • Call for proposals

    Výzkumné granty 8 (SAV02008-A)

  • Main participants

  • Contest type

    VS - Public tender

  • Contract ID

    IAA400400810

Alternative language

  • Project name in Czech

    Efektivní metody pro ab-initio neadiabatickou molekulovou dynamiku

  • Annotation in Czech

    Cílem tohoto projektu je vyvinout, otestovat a aplikovat efektivní metody pro ab-initio neadiabatickou molekulovou dynamiku. Zejména plánujeme obejít explicitní výpočet neadiabatických vazeb, které představují výpočetně limitující krok. Jak ukázal Persico a kol., pravděpodobnosti neadiabatických přechodů je možné aproximativně spočíst pomocí procedury lokální diabatizace; my bychom chtěli tento přístup (zatím implementovaný v rámci semiempirické MD) přenést do oblasti ab initio MD založené na multireferenční CI a na TDDFT metodě. Vyvinuté metody budou aplikovány na fotochemii organických a biologicky relevantních sloučenin (ve spolupráci s H. Lischkou) a na studium časově závislých optických vlastností a reaktivity malých kovových klastrů a jejich komplexů s organickými ligandy (ve spolupráci s V. Bonačič-Kouteckou).

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

  • 10403 - Physical chemistry

Completed project evaluation

  • Provider evaluation

    U - Uspěl podle zadání (s publikovanými či patentovanými výsledky atd.)

  • Project results evaluation

    A method for non-adiabatic surface hopping molecular dynamics based on overlaps of wave functions along a classical trajectory has been developed, its accuracy compared with respect to analytical non-adiabatic couplings, and applied to several molecules.

Solution timeline

  • Realization period - beginning

    Jan 1, 2008

  • Realization period - end

    Dec 31, 2011

  • Project status

    U - Finished project

  • Latest support payment

    Mar 18, 2011

Data delivery to CEP

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

  • Data delivery code

    CEP12-AV0-IA-U/02:2

  • Data delivery date

    Jun 28, 2013

Finance

  • Total approved costs

    3,067 thou. CZK

  • Public financial support

    3,067 thou. CZK

  • Other public sources

    0 thou. CZK

  • Non public and foreign sources

    0 thou. CZK

Basic information

Recognised costs

3 067 CZK thou.

Public support

3 067 CZK thou.

100%


Provider

Academy of Sciences of the Czech Republic

CEP

CF - Physical chemistry and theoretical chemistry

Solution period

01. 01. 2008 - 31. 12. 2011