Blar i forfatter "Kaupp, Martin"

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    • Four-Component Relativistic Density Functional Theory Calculations of EPR g- and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition-Metal Complexes with Large Tensor Anisotropies and Higher-Order Spin-Orbit Effects 

      Gohr, Sebastian; Hrobárik, Peter; Repisky, Michal; Komorovsky, Stanislav; Ruud, Kenneth; Kaupp, Martin (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-12-04)
      The four-component matrix Dirac-Kohn-Sham (mDKS) implementation of EPR g- and hyperfine A-tensor calculations within a restricted kinetic balance framework in the ReSpect code has been extended to hybrid functionals. The methodology is validated for an extended set of small 4d1 and 5d1 [MEXn] q systems, and for a series of larger Ir(II) and Pt(III) d7 complexes (S=1/2) with particularly ...

    • 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 ...