Matches in SemOpenAlex for { <https://semopenalex.org/work/W2439796635> ?p ?o ?g. }
- W2439796635 endingPage "3258" @default.
- W2439796635 startingPage "3245" @default.
- W2439796635 abstract "The field frequency has recently been taken into account in the coupled-perturbed Hartree-Fock or Kohn-Sham method implemented in the CRYSTAL code for calculating the high-frequency dielectric constant of semiconductors up to the first electronic transitions. In this work, we document how the code has been generalized and improved in order to compute the full ultraviolet-visible (UV-vis) absorption spectrum, the electron loss function, and the reflectivity from the real and imaginary parts of the electric response property. We show how spectra are modified when the crystalline orbital relaxation due to the dynamic electric field is taken into account, and how this modification increases with the percentage of Hartree-Fock exchange in the unperturbed hybrid Hamiltonian." @default.
- W2439796635 created "2016-06-24" @default.
- W2439796635 creator A5017960795 @default.
- W2439796635 creator A5060667405 @default.
- W2439796635 creator A5074824509 @default.
- W2439796635 date "2015-06-03" @default.
- W2439796635 modified "2023-10-02" @default.
- W2439796635 title "<i>Ab Initio</i> Calculation of the Ultraviolet–Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids" @default.
- W2439796635 cites W1967866204 @default.
- W2439796635 cites W1970715147 @default.
- W2439796635 cites W1976437192 @default.
- W2439796635 cites W1981368803 @default.
- W2439796635 cites W1983439258 @default.
- W2439796635 cites W1983852130 @default.
- W2439796635 cites W1984946336 @default.
- W2439796635 cites W2000052869 @default.
- W2439796635 cites W2000435576 @default.
- W2439796635 cites W2005596689 @default.
- W2439796635 cites W2008924171 @default.
- W2439796635 cites W2010965464 @default.
- W2439796635 cites W2014811088 @default.
- W2439796635 cites W2019232093 @default.
- W2439796635 cites W2023271753 @default.
- W2439796635 cites W2024660670 @default.
- W2439796635 cites W2024707841 @default.
- W2439796635 cites W2025969085 @default.
- W2439796635 cites W2027011380 @default.
- W2439796635 cites W2028029776 @default.
- W2439796635 cites W2029072453 @default.
- W2439796635 cites W2035869480 @default.
- W2439796635 cites W2038533471 @default.
- W2439796635 cites W2040544037 @default.
- W2439796635 cites W2044660317 @default.
- W2439796635 cites W2048607716 @default.
- W2439796635 cites W2050972474 @default.
- W2439796635 cites W2052637367 @default.
- W2439796635 cites W2053499780 @default.
- W2439796635 cites W2062563238 @default.
- W2439796635 cites W2067038503 @default.
- W2439796635 cites W2073081334 @default.
- W2439796635 cites W2076648548 @default.
- W2439796635 cites W2077220809 @default.
- W2439796635 cites W2078105684 @default.
- W2439796635 cites W2078433601 @default.
- W2439796635 cites W2079560921 @default.
- W2439796635 cites W2085987514 @default.
- W2439796635 cites W2086957099 @default.
- W2439796635 cites W2094821915 @default.
- W2439796635 cites W2095171685 @default.
- W2439796635 cites W2096597423 @default.
- W2439796635 cites W2134344701 @default.
- W2439796635 cites W2147273027 @default.
- W2439796635 cites W2165660312 @default.
- W2439796635 cites W2320104876 @default.
- W2439796635 cites W2323921122 @default.
- W2439796635 cites W2327888632 @default.
- W2439796635 cites W2948750206 @default.
- W2439796635 cites W3099190235 @default.
- W2439796635 doi "https://doi.org/10.1021/acs.jctc.5b00199" @default.
- W2439796635 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26575761" @default.
- W2439796635 hasPublicationYear "2015" @default.
- W2439796635 type Work @default.
- W2439796635 sameAs 2439796635 @default.
- W2439796635 citedByCount "47" @default.
- W2439796635 countsByYear W24397966352015 @default.
- W2439796635 countsByYear W24397966352016 @default.
- W2439796635 countsByYear W24397966352017 @default.
- W2439796635 countsByYear W24397966352018 @default.
- W2439796635 countsByYear W24397966352019 @default.
- W2439796635 countsByYear W24397966352020 @default.
- W2439796635 countsByYear W24397966352021 @default.
- W2439796635 countsByYear W24397966352022 @default.
- W2439796635 countsByYear W24397966352023 @default.
- W2439796635 crossrefType "journal-article" @default.
- W2439796635 hasAuthorship W2439796635A5017960795 @default.
- W2439796635 hasAuthorship W2439796635A5060667405 @default.
- W2439796635 hasAuthorship W2439796635A5074824509 @default.
- W2439796635 hasBestOaLocation W24397966354 @default.
- W2439796635 hasConcept C104663316 @default.
- W2439796635 hasConcept C108225325 @default.
- W2439796635 hasConcept C119824511 @default.
- W2439796635 hasConcept C120665830 @default.
- W2439796635 hasConcept C121332964 @default.
- W2439796635 hasConcept C126255220 @default.
- W2439796635 hasConcept C130787639 @default.
- W2439796635 hasConcept C133386390 @default.
- W2439796635 hasConcept C147120987 @default.
- W2439796635 hasConcept C184779094 @default.
- W2439796635 hasConcept C185592680 @default.
- W2439796635 hasConcept C192562407 @default.
- W2439796635 hasConcept C19329426 @default.
- W2439796635 hasConcept C2776798109 @default.
- W2439796635 hasConcept C2781442258 @default.
- W2439796635 hasConcept C33923547 @default.
- W2439796635 hasConcept C41999313 @default.
- W2439796635 hasConcept C4839761 @default.
- W2439796635 hasConcept C49040817 @default.
- W2439796635 hasConcept C60799052 @default.