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On the Performance of Optimally Tuned Range-Separated Hybrid Functionals for X-ray Absorption Modeling.

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F15%3A43900343" target="_blank" >RIV/60461373:22340/15:43900343 - isvavai.cz</a>

  • Result on the web

    <a href="http://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b00066" target="_blank" >http://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b00066</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1021/acs.jctc.5b00066" target="_blank" >10.1021/acs.jctc.5b00066</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    On the Performance of Optimally Tuned Range-Separated Hybrid Functionals for X-ray Absorption Modeling.

  • Original language description

    We investigate the performance of optimally tuned range-separated hybrid functionals (OT-RSH) for modeling X-ray absorption spectra (XAS) of a benchmark set of simple molecules (water, ammonia, methane, hydrogen peroxide, hydrazine, and ethane), using time-dependent density functional theory (TDDFT). Spectra were simulated within the Path Integral based Reflection Principle methodology. Relative intensities, peak positions, and widths were compared with available experimental data. We show that the OT-RSH approach outperforms empirically parametrized functionals in terms of relative peak positions and intensities. Furthermore, we investigate the effect of geometry specific tuning where the range separation parameter is optimized for each geometry. Finally, we propose a simple correction scheme allowing for calculations of XAS on the absolute energy scale using the OT-RSH approach combined with DeltaSCF/TDDFT-based calculations of core ionization energies.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    CF - Physical chemistry and theoretical chemistry

  • OECD FORD branch

Result continuities

  • Project

    <a href="/en/project/GA13-34168S" target="_blank" >GA13-34168S: Ab Initio Simulations of X-ray Initiated Photodynamics and Spectroscopy in Water Solutions</a><br>

  • Continuities

    S - Specificky vyzkum na vysokych skolach

Others

  • Publication year

    2015

  • Confidentiality

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

Data specific for result type

  • Name of the periodical

    Journal of Chemical Theory and Computation

  • ISSN

    1549-9618

  • e-ISSN

  • Volume of the periodical

    11

  • Issue of the periodical within the volume

    7

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    11

  • Pages from-to

    3234-44

  • UT code for WoS article

    000358104800034

  • EID of the result in the Scopus database