Blar i forfatter Artikler, rapporter og annet (kjemi) "Malkin, Vladimir G."
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Calculations of the EPR g-tensor using unrestricted two- and four-component relativistic approaches within the HF and DFT frameworks
Cherry, Peter J.; Komorovsky, Stanislav; Malkin, Vladimir G.; Malkina, Olga L. (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-06-08)Approaches and programs for calculations of the EPR g-tensor in the framework of the two- and four-component methods are still very rare. There are three main reasons for this: the wider community's unawareness of the importance of second- and higher order spin–orbit effects on the g-tensor, the methodological problems associated with performing such calculations and the lack of understanding of ... -
Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation
Repisky, Michal; Konecny, Lukas; Kadek, Marius; Komorovsky, Stanislav; Malkina, Olga L.; Malkin, Vladimir G.; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-01-21)We report the first implementation of real-time time-dependent density functional theory (RT-TDDFT) at the relativistic four-component level of theory. In contrast to the perturbative linear-response TDDFT approach (LR-TDDFT), the RT-TDDFT approach performs an explicit time propagation of the Dirac–Kohn–Sham density matrix, offering the possibility to simulate molecular spectroscopies involving ... -
Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel
Kristkova, Anezka; Komorovsky, Stanislav; Repisky, Michal; Malkin, Vladimir G.; Malkina, Olga L. (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-03-16)In this work, we report on the development and implementation of a new scheme for efficient calculation of indirect nuclear spin-spin couplings in the framework of four-component matrix Dirac-Kohn-Sham approach termed matrix Dirac-Kohn-Sham restricted magnetic balance resolution of identity for J and K, which takes advantage of the previous restricted magnetic balance formalism and the density ... -
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 ...