Research Group Dr. Johannes Tölle

Electronic structure theory and beyond ...

J. Tölle

We are a junior research group focussing on developing efficient and accurate electronic structure methods that enable the simulation of quantum mechanical properties of molecules and materials in their ground- and excited state.

Quantum embedding:

The Seamless Connection of Local and Collective Excited States in Subsystem Time-Dependent Density Functional Theory

Many-body electronic structure theory:

Exact relationships between the GW approximation and equation-of-motion coupled-cluster theories through the quasi-boson formalism

Ab initio quantum many-body description of superconducting trends in the cuprates

Software development:

The subsystem quantum chemistry program Serenity

Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond