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Alexei V. Arbuznikov
Researcher at Technical University of Berlin
Publications - 44
Citations - 2002
Alexei V. Arbuznikov is an academic researcher from Technical University of Berlin. The author has contributed to research in topics: Hybrid functional & Density functional theory. The author has an hindex of 26, co-authored 42 publications receiving 1735 citations. Previous affiliations of Alexei V. Arbuznikov include University of Würzburg.
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Journal ArticleDOI
Calculation of electronic g‐tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin‐orbit operators
Martin Kaupp,Roman Reviakine,Olga L. Malkina,Alexei V. Arbuznikov,Bernd Schimmelpfennig,Vladimir G. Malkin +5 more
TL;DR: Although none of the functionals tested thus appears to be ideal for the treatment of electronic g‐tensors in transition metal complexes, the B3PW91 hybrid functional exhibited the overall most satisfactory performance.
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A thermochemically competitive local hybrid functional without gradient corrections
TL;DR: This Lh-SVWN functional provides atomization energies for the G2-1 set that are competitive with currently available state-of-the-art functionals like, e.g., B3LYP.
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Local hybrid exchange-correlation functionals based on the dimensionless density gradient
TL;DR: A new type of local hybrid functionals with position-dependent admixture of local and exact exchange has been constructed in this article, where the local mixing function (LMF) is optimized for the atomization energies of the G2-1 set.
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Density functional calculations of NMR shielding tensors for paramagnetic systems with arbitrary spin multiplicity: validation on 3d metallocenes.
Peter Hrobárik,Roman Reviakine,Alexei V. Arbuznikov,Olga L. Malkina,Vladimir G. Malkin,Frank H. Köhler,Martin Kaupp +6 more
TL;DR: The calculation of nuclear shieldings for paramagnetic molecules has been implemented in the ReSpect program, which allows the use of modern density functional methods with accurate treatments of spin-orbit effects for all relevant terms up to order Omicron(alpha4) in the fine structure constant.
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Validation of local hybrid functionals for TDDFT calculations of electronic excitation energies
TL;DR: Evaluation of local hybrid functionals for the calculation of electronic excitation energies within linear-response time-dependent density functional theory shows that local hybrids can also provide excellent Rydberg and core excitations, in the latter case rivaling specialized functionals optimized specifically for such excitations.