the Neugebauer Research Group

- Theoretical Chemistry @ WWU -

Research in the Neugebauer group concentrates on the development and application of smart methods in Quantum Chemistry, which enable selective and efficient calculations for chemistry in complex environments like solvents, proteins, or on surfaces. In particular, we work on Subsystem-Based Density-Functional Theory strategies and Density-Based Embedding for ground and excited electronic states as well as for molecular properties.

Recent Research:

Subsystem DFT and Density-Based Embedding:

• Recently, we have published our open-source subsystem quantum chemistry code SERENITY, featuring a wide variety of embedding strategies.
• In the context of projection-based embedding, we made contributions to Automatic Basis-Set Adaptation and Direct Orbital Selection, which are important aspects for reducing the computational effort while ensuring accurate results.
  
• A comparison of different strategies for Accurate Embedding through Potential Reconstruction was provided in another recent work
• We have also refined fragmentation methods for the calculation of protein electron densities and excited states of protein-pigment complexes.

Subsystem TDDFT:

• A recent communication from our group describes how to implement an "Exact" Version of Subsystem TDDFT by means of projection-based embedding
• A generalization of Frozen-Density Embedding towards Excitation Energies of Embedded Open-Shell Systems was implemented in SERENITY as well

Methods for/Studies on Radicals and Radical Crystals:

• We have devised a method for using Density Embedding as a Quasi-Diabatization Tool for Spin-Density Calculations, thus largely avoiding the overdelocalization problem of DFT for systems composed of weakly interacting molecules
• One of our articles describes a black-box implementation of the so-called first-principles bottom up approach for predicting the cooperative, macroscopic magnetic behaviour of crystalline organic radicals.
• In another recent work, we show how automatically generated force-fields and quantum-chemical EPR calculations for organic radicals can help improving experimental hyperfine coupling constants.

The Neugebauer Group is involved in the following research centers/initiatives:

CMTC: Center for Multiscale Theory and Computation

SFB 858: Synergistic Effects in Chemistry

IRTG 2027 Münster-Toronto: New Trends in Molecular Activation and Catalysis

SoN: Center for Soft Nanoscience