Welcome to the Knecht Group webpage. Find information about our research interests and our latest software developments.

Our research is centred around the density matrix renormalization group (DMRG) approach, which is on the edge of becoming a well-established electronic structure method in chemistry to tackle the exponential scaling problem of solving a full-configuration-interaction type problem. We are particularly interested in developing DMRG-based ab initio wave function methods – possibly combined with density functional theory (DFT) – that allow for the prediction of electronic and magnetic properties such as X-ray, UV-Vis, EPR and NMR spectra of closed and open-shell molecules covering any element of the periodic table of elements.

Other research interests include the (range-separated) ensemble DFT method for the calculation of ground- and excited states (properties) formulated in a time-independent framework as opposed to the widely used time-dependent (TD)-DFT approach, the implementation and development of relativistic multiconfigurational methods, the description of excited-state (reaction) dynamics and the implementation of embedding approaches for (DMRG-based) ab initio wave function methods, aiming towards the study of chemical reactions including solvent and/or protein matrix effects.

Further information about our research and publications can also be found at ResearcherID and ResearchGate.

NEWS

  • 25-09-2019: Looking forward to write an “invited Perspective review” article on relativistic (multi-configuration) electron correlation approaches and their application to heavy-element chemistry for PCCP.
  • 07-05-2019: New paper submitted: Analytical gradients and nonadiabatic couplings for the state-average density matrix renormalization group self-consistent field method. A giant leap forward towards ab initio dynamics with DMRG-SCF wave functions. 🙂
  • 28-03-2019: Exciting news on my (long-term) project regarding state-averaged DMRG-SCF in a relativistic framework. The implementation is done and I am writing the paper right now. So look forward to read more soon. As a byproduct, the code also works with an external magnetic field applied. See below one of the bonding “Ď€u” orbitals in N2+ when applying an external magnetic field of B = 20 000 Tesla…

  • 22-01-2019: Back from Kobe/Japan with good inspirations for new projects to work on in 2019. We even had a chance to see the year 2012-fastest supercomputer (“K computer”) in the TOP 500 list.
The K supercomputer at RIKEN/KOBE in the back

Our work on U2 is featured on the cover of January’s 2019 Nature Chemistry issue

(cover design by Tulsi Voralia)