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Dr. Daniel Kats

Post-Doc in the Group of Prof. Dr. H.-J Werner

Room 8.168
Phone +49-(0)711-685 69092
Telefax +49-(0)711-685 64442
E-Mail E-Mail
Adress Universität Stuttgart
Institut für Theoretische Chemie
Pfaffenwaldring 55
D-70569 Stuttgart


Research Areas:

Local correlation methods

Distinguishable cluster approach

Multireference methods


Filipe Menezes, Daniel Kats and Hans-Joachim Werner, Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2), J. Chem. Phys. 145, 124115 (2016)
Reprint (pdf file)
  18. Kats, D.  Speeding up local correlation methods: System-inherent domains, J. Chem. Phys. 145, 014103 (2016)
Preprint (pdf file)
  17. Kats, D. The distinguishable cluster approach from a screened Coulomb formalism, J. Chem. Phys. 144, 044102 (2016)
Reprint (pdf file)
  16. Daniel Kats, David, Kreplin, Hans-Joachim Werner and Frederick R. Manby Accurate thermochemistry from explicitly correlated distinguishable cluster approximation J. Chem. Phys. 142, 064111 (2015), DOI:10.1063/1.4907591
Reprint (pdf file)
  15. Kats, D. Speeding up local correlation methods, J. Chem. Phys., 2014, 141, 244101 (2014), DOI:10.1063/1.4903983
Reprint (pdf file)
  14. Kats, D. Communication: The distinguishable cluster approximation. II. The role of orbital relaxation, J. Chem. Phys. 2014, 141, 061101 DOI: 10.1063/1.4892792
Reprint (pdf file)
  13. Ledermüller, K.; Kats, D.; Schütz, M. Local CC2 response method based on the Laplace transform: Orbital-relaxed first-order properties for excited states, J. Chem. Phys. 2013, 139, 084111 DOI: 10.1063/1.4818586
  12. Kats, D.; Manby, F. R. Communication: The distinguishable cluster approximation, J. Chem. Phys. 2013, 139, 021102 DOI: 10.1063/1.4813481
  11. Kats, D.; Manby, F. R. Sparse tensor framework for implementation of general local correlation methods J. Chem. Phys. 2013, 138, 144101 DOI: 10.1063/1.4798940
  10. Wälz, G.; Kats, D.; Usvyat, D.; Korona, T.; Schütz, M. Application of Hermitian time-dependent coupled-cluster response Ansätze of second order to excitation energies and frequency-dependent dipole polarizabilities, Phys. Rev. A 2012, 86, 052519 DOI: 10.1103/PhysRevA.86.052519
  9. Korona, T.; Kats, D.; Schütz, M.; Adler, T. B.; Liu, Y.; Werner, H.-J. Local Approximations for an Efficient and Accurate Treatment of Electron Correlation and Electron Excitations in Molecules. In Linear-Scaling Techniques in Computational Chemistry and Physics; Zalesny, R.; Papadopoulos, M. G.; Mezey, P. G.; Leszczynski, J., Eds.; Challenges and Advances in Computational Chemistry and Physics; Springer Netherlands, 2011; pp. 345–407.
  8. Kats, D.; Usvyat, D.; Schütz, M. Second-order variational coupled-cluster linear-response method: A Hermitian time-dependent theory, Phys. Rev. A 2011, 83, 062503 DOI: 10.1103/PhysRevA.83.062503
  7. Freundorfer, K.; Kats, D.; Korona, T.; Schütz, M. Local CC2 response method for triplet states based on Laplace transform: Excitation energies and first-order properties, J. Chem. Phys. 2010, 133, 244110 DOI: 10.1063/1.3506684
  6. Kats, D.; Schütz, M. Local Time-Dependent Coupled Cluster Response for Properties of Excited States in Large Molecules, Z. Phys. Chem. 2010, 224, 601 DOI: 10.1524/zpch.2010.6126
  5. Kats, D.; Usvyat, D.; Loibl, S.; Merz, T.; Schütz, M. Comment on “Minimax approximation for the decomposition of energy denominators in Laplace-transformed Mo̸ller–Plesset perturbation theories” [J. Chem. Phys. 129, 044112 (2008)], J. Chem. Phys. 2009, 130, 127101 DOI: 10.1063/1.3092982
  4. Kats, D.; Schütz, M. A multistate local coupled cluster CC2 response method based on the Laplace transform, J. Chem. Phys. 2009, 131, 124117 DOI: 10.1063/1.3237134
  3. Kats, D.; Usvyat, D.; Schütz, M. On the use of the Laplace transform in local correlation methods, Phys. Chem. Chem. Phys. 2008, 10, 3430 DOI: 10.1039/b802993h
  2. Kats, D.; Korona, T.; Schütz, M. Transition strengths and first-order properties of excited states from local coupled cluster CC2 response theory with density fitting, J. Chem. Phys. 2007, 127, 064107 DOI: 10.1063/1.2755778
    1. Kats, D.; Korona, T.; Schütz, M. Local CC2 electronic excitation energies for large molecules with density fitting, J. Chem. Phys. 2006, 125, 104106 DOI: 10.1063/1.2339021