My research activities are mainly focused on the development of subsystem-based methods for the description of the electronic structure of finite and extended molecular systems with a special focus on the description of photoinduced processes.
- Subsystem Time-Dependent Density Functional Theory
- Many-Body Perturbation Theory
- Charged-Cell periodic DFT embedding
- Software
The methodological developments described above have been realized in three different quantum chemistry packages, namely PySCF, Serenity, and embedded Quantum Espresso.
PySCF is a python-based quantum-chemistry software that provides a ``simple, lightweight, and efficient platform for quantum chemistry calculations and methodology development’’. The most recent publication can be found here.
Serenity is a molecular quantum chemistry code mainly developed and maintained in the group of Prof. Dr. Neugebauer at the University of Münster.
The original publication can be found here and the newest publication can be found here.
Embedded Quantum Espresso (eQE) represents a subsystem DFT implementation based on the periodic plane-wave code Quantum Espresso (QE). EQE is developed and maintained in the group of Prof. Dr. Pavanello at Rutgers University, Newark.
The original publication can be found here.
