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Dr. Alexey Arbuznikov

A. Arbuznikov
Dr. Alexey Arbuznikov

Technische Universität Berlin
Fakultät II
Institut für Chemie
Sekretariat C 7
Straße des 17. Juni 135
10623 Berlin

Telefon: +49 30 314 29198
Telefax: +49 30 314 21075

Raum: C 70a
Gebäude C, Straße des 17. Juni 115

Rollen, Mitgliedschaften und Funktionen:

Research Topics:

  1. Development of new density functional methods for simultaneous accurate theoretical prediction of wide range of properties: from atomization energies and reaction barriers to electric and magnetic response properties of molecules:

    - novel hyper-GGA exchange-correlation functionals, in particular, local hybrids (hybrid functionals with position-dependent exact-exchange admixture);

    - limits of practical usefulness of the adiabatic connection formalism and known exact constraints for designing new precise functionals;

    - unambiguous energy densities for position-dependent mixing in local hybrids and  other hyper-GGAs.

  2. Implementation and validation of new practical tools for the evaluation of molecular properties:

    - computational schemes for zero-field splitting (ZFS) parameters, nuclear shielding constants for paramagnetic compounds of arbitrary multiplicity (inclusion of ZFS effects and thermally accessible excited states), and relativistic spin-orbit corrections to hyperfine coupling constants;

    - self-consistent implementation of hyper-GGA functionals of unlimited complexity for the evaluation of molecular properties using techniques based both on the optimized effective potential  (OEP) method and on the specifically adjusted coupled-perturbed scheme;        

    - automatic differentiation techniques for the evaluation of higher-order response properties with hyper-GGA functionals;

    - spin-projection techniques for the extraction of magnetic-resonance parameters from broken-symmetry DFT calculations of multinuclear transition-metal clusters.

Representative Publications:

  • Understanding Thermodynamic and Spectroscopic Properties of Tetragonal Mn12 Single-Molecule Magnets from Combined DFT/Spin-Hamiltonian Calculations S. Ghassemi Tabrizi, A. V. Arbuznikov, M. Kaupp J. Phys. Chem. A 2016, 120, 6864-6879, 10.1021/acs.jpca.6b06896
  • New approaches for the calibration of exchange-energy densities in local hybrid functionals T. M. Maier, M. Haasler, A. V. Arbuznikov, M. Kaupp Phys. Chem. Chem. Phys. 2016, 18, 21133-21144, 10.1039/C6CP00990E
  • Construction of Giant-Spin Hamiltonians from Many-Spin Hamiltonians by Third-Order Perturbation Theory and Application to an Fe3Cr Single-Molecule Magnet S. Ghassemi Tabrizi, A. V. Arbuznikov, M. Kaupp Chem. Eur. J. 2016, 22, 6853-6862, 10.1002/chem.201504896
  • Validation of local hybrid functionals for TDDFT calculations of electronic excitation energies T. M. Maier, H. Bahmann, A. V. Arbuznikov, Martin Kaupp J. Chem. Phys. 2016, 144, 074106/1-14, 10.1063/1.4941919
  • Gauge effects in local hybrid functionals evaluated for weak interactions and the GMTKN30 test set K. Theilacker, A. V. Arbuznikov, M. Kaupp Mol. Phys. 2016, 114, 1118-1127, 10.1080/00268976.2016.1139209
  • A relativistic quantum-chemical analysis of the trans influence on 1H NMR shifts in square planar Pt(II) complexes A. H. Greif. P. Hrobárik, V. Hrobárikova, A. V. Arbuznikov, J. Autschbach, M. Kaupp Inorg. Chem. 2015, 54, 7199-7209. 10.1021/acs.inorgchem.5b00446
  • Towards Improved Local Hybrid Functionals by Calibration of Exchange-Energy Densities A. V. Arbuznikov, M. Kaupp J. Chem. Phys. 2014, 141, 204101/1-18.
  • Importance of the correlation contribution for local hybrid functionals: range separation and self-interaction corrections A. V. Arbuznikov, M. Kaupp J. Chem. Phys. 2012, 136, 014111/1-13.
  • Computation of Hyperfine Tensors for Dinuclear MnIIIMnIV Complexes by Broken-Symmetry Approaches: Anisotropy Transfer Induced by Local Zero-Field Splitting. J. Schraut, A. V. Arbuznikov, S. Schinzel, M. Kaupp ChemPhysChem, 2011, 12, 3170-3179.
  • Evaluation of a combination of local hybrid functionals with DFT-D3 corrections for the calculation of thermochemical and kinetic data. K. Theilacker, A. V. Arbuznikov, H. Bahmann, M. Kaupp J. Phys. Chem. A 2011, 115, 8990-8996.
  • Advances in local hybrid exchange-correlation functionals: From thermochemistry to magnetic-resonance parameters and hyperpolarizabilities. A. V. Arbuznikov, M. Kaupp Int. J. Quantum Chem. 2011, 111, 2625-2638.
  • Density Functional Calculations of  55Mn, 14N and 13C Electron Paramagnetic Resonance Parameters Support an Energetically Feasible Model System for the S2 State of the Oxygen-Evolving Complex of Photosystem II S. Schinzel, J. Schraut, A. V. Arbuznikov, P. E. M. Siegbahn, M. Kaupp Chem. Eur. J., 2010, 16, 10424-10438.
  • Hyperfine coupling constants of the nitrogen and phosphorus atoms: a challenge for exact-exchange density functional and post-Hartree-Fock methods M. Kaupp, A. V. Arbuznikov, A. Heßelmann, A. Görling J. Chem. Phys. 2010, 132, 184107/1-10.
  • On occupied-orbital dependent exchange-correlation functionals. From local hybrids to Becke's B05 model M. Kaupp, A. V. Arbuznikov, H. Bahmann Z. Phys. Chem. 2010, 224, 545-567 (Review).
  • Coupled-Perturbed Scheme for the Calculation of Electronic g-Tensors with Local Hybrid Functionals A. V. Arbuznikov, H. Bahmann, M. Kaupp J. Chem. Theory Comput. 2009, 5, 2985-2995.
  • Local hybrid functionals that explicitly depend on spin polarization A. V. Arbuznikov, H. Bahmann, M. Kaupp J. Phys. Chem. A 2009, 113, 11898-11906.
  • On the self-consistent implementation of general occupied-orbital dependent exchange-correlation functionals with application to the B05functional A. V. Arbuznikov, M. Kaupp, J. Chem. Phys. 2009, 131, 084103/1-12.
  • What Can We Learn from the Adiabatic Connection Formalism about Local Hybrid Functionals? A. V. Arbuznikov, M. Kaupp J. Chem. Phys. 2008, 128, 214107/1-12.
  • Hybrid exchange-correlation functionals and potentials: Concept elaboration. A. V. Arbuznikov, J. Struct. Chem. 2007, 48, Supplement, P. S1-S31.
  • Nuclear shielding constants from localized local hybrid exchange-correlation potentials A. V. Arbuznikov, M. Kaupp Chem. Phys. Lett. 2007, 442, 496-503.
  • From local hybrid functionals to "localized local-hybrid" potentials: Formalism and thermochemical tests A. V. Arbuznikov, M. Kaupp, H. Bahmann, J. Chem. Phys. 2006, 124, 204102-1-15.
  • Normalization of the effective exchange hole in Becke's nondynamical correlation model: Closed-form analytic representation A. V. Arbuznikov , M. Kaupp, J. Mol. Str., Theochem 2006, 762, 151-153.
  • Local Hybrid Exchange-Correlation Potentials for Kohn-Sham DFT Calculations of NMR and EPR Parameters A. V. Arbuznikov, M. Kaupp, Int. J. Quantum Chem. 2005, 102, 261-271.
  • Unrestricted open-shell Kohn-Sham scheme with local hybrid exchange-correlation potentials. Improved calculation of electronic g-tensors for transition-metal complexes A. V. Arbuznikov, M. Kaupp, Chem. Phys. Lett. 2004, 391, 16-21.
  • Construction of local hybrid exchange-correlation potentials. Evaluation for nuclear shielding constants A. V. Arbuznikov, M. Kaupp, Chem. Phys. Lett. 2004, 386, 8-16.
  • Relativistic Spin-Orbit Effects on Hyperfine Coupling Tensors by Density Functional Theory A. V. Arbuznikov, J. Vaara, M. Kaupp, J. Chem. Phys. 2004, 120, 2127-2139.
  • The self-consistent implementation of exchange-correlation functionals depending on the local kinetic energy density A. V. Arbuznikov, M. Kaupp, Chem. Phys. Lett. 2003, 381, 495-504.



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