Quantum Chemistry without Orbitals (Orbital-KO)

The "Orbital-KO" project aims to develop new calculation methods to accurately predict the properties of molecules and materials that are used, for example, in pharmacology, photovoltaics, batteries and chemical catalysis.

These materials contain many atoms with free electrones. Calculations with currently available methods for these systems are computationally intensive and in many cases not feasible due to the numerical complexity.

In order to calculate the kinetic energy of these materials, a complicated description using a "wave function" that depends on the coordinates of all electrons at the same time has been required up to now. A simple proof, which was honored with the Nobel Prize to Walter Kohn in 1998, shows that the energy can also be derived from the much simpler total density of electrons. Unfortunately, an explicit formula is not yet known. The project aims to learn how to map electron density to molecular energy using AI methods. If this succeeds, it will be possible to accurately predict the properties of much larger molecules than before.

Prof. Dr. Fred Hamprecht, Prof. Dr. Maurits Haverkort and Prof. Andreas Dreuw from the University of Heidelberg are conducting research on this.