Humboldt-Universität zu Berlin - Faculty of Mathematics and Natural Sciences - Theoretical Chemistry

CV

Academics

Research interests at Humboldt University

Accurate numerical representation of second-order correlated two-body models with emphasis on electronic excitation energies.

Real-space representation of correlated second-order models using multiresolution analysis.

Sparse representations of wavefunctions with explicitly correlated approaches and low-rank tensor approximations.

Misc

Contributor to MADNESS program package

Publications

1. J. S. Kottmann, F. A. Bischoff, “Coupled-Cluster in Real Space. 2. CC2 Excited States Using Multiresolution Analysis,” J. Chem. Theory Comput., 13, 5956 (2017).
2. J. S. Kottmann, F. A. Bischoff, “Coupled-Cluster in Real Space. 1. CC2 Ground State Energies Using Multiresolution Analysis,” J. Chem. Theory Comput., 13, 5945 (2017).
3. R. J. Harrison, G. Beylkin, F. A. Bischoff, J. A. Calvin, G. I. Fann, J. Fosso-Tande, D. Galindo, J. R. Hammond, R. Hartman-Baker, J. C. Hill, J. Jia, J. S. Kottmann, M.-J. Yvonne Ou, J. Pei, L. E. Ratcliff, M. G. Reuter, A. C. Richie-Halford, N. A. Romero, H. Sekino, W. A. Shelton, B. E. Sundahl, W. S. Thornton, E. F. Valeev, Á. Vázquez-Mayagoitia, N. Vence, T. Yanai, and Y. Yokoi, “MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation,” Siam J. Sci. Comput., 38, S123 (2016).
4. J. S. Kottmann, S. Höfener, and F. A. Bischoff, “Numerically accurate linear response-properties in the configuration-interaction singles (CIS) approximation,” Phys. Chem. Chem. Phys., 17, 31453 (2015).