Blar i forfatter "Komorovsky, Stanislav"

Viser treff 21-25 av 25

    • Relativistic four-component linear damped response TDDFT for electronic absorption and circular dichroism calculations 

      Konecny, Lukas; Repisky, Michal; Ruud, Kenneth; Komorovsky, Stanislav (Journal article; Tidsskriftartikkel; Peer reviewed, 2019-11-21)
      We present a detailed theory, implementation, and a benchmark study of a linear damped response time-dependent density functional theory (TDDFT) based on the relativistic four-component (4c) Dirac–Kohn–Sham formalism using the restricted kinetic balance condition for the small-component basis and a noncollinear exchange–correlation kernel. The damped response equations are solved by means of a ...

    • Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopies 

      Konecny, Lukas; Kadek, Marius; Komorovsky, Stanislav; Ruud, Kenneth; Repisky, Michal (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-11-27)
      We present an implementation and application of electron dynamics based on real-time time-dependent density functional theory (RT-TDDFT) and relativistic 2-component X2C and 4-component Dirac–Coulomb (4c) Hamiltonians to the calculation of electron circular dichroism and optical rotatory dispersion spectra. In addition, the resolution-of-identity approximation for the Coulomb term (RI-J) is introduced ...

    • ReSpect: Relativistic spectroscopy DFT program package 

      Repisky, Michal; Komorovsky, Stanislav; Kadek, Marius; Konecny, Lukas; Ekström, Ulf; Malkin, Elena; Kaupp, Martin; Ruud, Kenneth; Malkina, Olga L.; Malkin, Vladimir G. (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-05-11)
      With the increasing interest in compounds containing heavier elements, the experimental and theoretical community requires computationally efficient approaches capable of simultaneous non-perturbative treatment of relativistic, spin-polarization, and electron correlation effects. The ReSpect program has been designed with this goal in mind and developed to perform relativistic density functional ...

    • Spin-rotation and NMR shielding constants in HCl 

      Jaszunski, Michal; Repisky, Michal; Demissie, Taye B.; Komorovsky, Stanislav; Malkin, Elena; Ruud, Kenneth; Garbacz, Piotr; Jackowski, Karol; Makulski, W (Journal article; Tidsskriftartikkel; Peer reviewed, 2013)
      The spin-rotation and nuclear magnetic shielding constants are analysed for both nuclei in the HCl molecule. Nonrelativistic ab initio calculations at the CCSD(T) level of approximation show that it is essential to include relativistic effects to obtain spin-rotation constants consistent with accurate experimental data. Our best estimates for the spin-rotation constants of 1H35Cl are CCl =−53.914 ...

    • Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: Assessment of DFT approaches 

      Vicha, Jan; Novotny, Jan; Straka, Michal; Repisky, Michal; Ruud, Kenneth; Komorovsky, Stanislav; Marek, Radek (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-08-25)
      The role of various factors (structure, solvent, and relativistic treatment) was evaluated for square-planar 4d and 5d transition-metal complexes. The DFT method for calculating the structures was calibrated using a cluster approach and compared to X-ray geometries, with the PBE0 functional (def2-TZVPP basis set) providing the best results, followed closely by the hybrid TPSSH and the MN12SX ...