Welcome to the Knecht Group webpage, there will be a rework of this page soon. Stay tuned! In June 2020 we have been relocating to the Superheavy Ion Research Center (GSI) in Darmstadt/Germany but that’s already coming to an end soon. Stay tuned for further news coming May 1st.

Find information about our research interests and our latest software developments.

Follow me on Twitter: @kinnhaenger

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

22-04-2022: New contracts have been signed – I will move soon, so it’s already time to say goodbye to GSI@Darmstadt!

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with two kids at home …
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03-11-2020: Update on the Nernst-Haber-Bodenstein award 2020 price ceremony by the German Physical Chemistry Society (Deutsche Bunsengesellschaft): you can participate via a live stream on November 10th 2020 starting at 2.30 pm (CEST). To follow the ceremony and price lecture of all recipients follow this video link.

05-08-2020: Chemical Science, announced today that our article “Density Matrix Renormalization Group Pair-Density Functional Theory (DMRG-PDFT): Singlet-Triplet Gaps in Polyacenes and Polyacetylenes,” has been selected for the themed collection Most Popular 2018-2019 Physical and Theoretical Chemistry Articles.

19-07-2020: Fruitful outcome of our collaboration with the experimental group of F. Merkt (ETH Zürich)! Stay tuned for reading about our work on a “Complete characterization of the 3p Rydberg complex of a molecular ion: MgAr+. I. Observation of the Mg(3p_σ)Ar+ B+ state and determination of its structure and dynamics.” which has just been accepted for publication in J. Chem. Phys..

02-06-2020: Started my new position as Scientist in the Superheavy Elements Chemistry group at GSI Darmstadt today.

29-05-2020: New paper submitted: Complete characterization of the 3p Rydberg complex of a molecular ion: MgAr+. I. Observation of the Mg(3p_σ)Ar+ B+ state and determination of its structure and dynamics.
A great collaboration with my experimental colleagues from the Merkt lab.

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                 with two kids at home ...
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pre-/mdi-CORONA works: check out my software collaboration papers on [Open]Molcas and DIRAC.
01-11-2019: Check out my “Trendbericht Theoretische Chemie: Relativistische Quantenchemie” summarising the latest developments in relativistic (multi-configuration) electron correlation approaches.
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 “π_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.

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