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Artificial intelligence methods are to assist in predicting the kinetic energy of electrons in molecules based on their electron density. That is the concern of an interdisciplinary research project at Heidelberg University, located at the interface of chemistry, physics and AI research. The goal of the project “Quantum Chemistry without Orbitals” is to forecast the properties of much more complex systems than has as yet been possible. The Carl-Zeiss-Stiftung has allocated more than 745,000 euros to fund the research work for a period of two years.
Press Release
Heidelberg, 11 April 2025
Predicting the Kinetic Energy of Molecular Quantum Systems Using Artificial Intelligence
Carl-Zeiss-Stiftung funds research project at the interface of chemistry, physics and AI research
Artificial intelligence methods are to assist in predicting the kinetic energy of electrons in molecules based on their electron density. That is the concern of an interdisciplinary research project at Heidelberg University, located at the interface of chemistry, physics and AI research. The goal of the project “Quantum Chemistry without Orbitals” is to forecast the properties of much more complex systems than has as yet been possible. The project was initiated by Prof. Dr Fred Hamprecht and Prof. Dr Andreas Dreuw from the Interdisciplinary Center for Scientific Computing and Prof. Dr Maurits W. Haverkort from the Institute for Theoretical Physics. The Carl-Zeiss-Stiftung has allocated more than 745,000 euros to fund the research work for a period of two years.
In classical physics the kinetic energy of bodies is calculated with the formula mass times speed squared. At the level of molecules this is not so simple, however, as project leader Fred Hamprecht underlines. They consist of positively charged nuclei that interact with the surrounding, negatively charged electrons. Here the kinetic energy of the electrons depends on the space available to them: the smaller the space, the larger the kinetic energy. Calculating it calls for a complicated description with a “wave function”, which at the same time depends on the coordinates of all electrons. According to the Heidelberg researchers, it is theoretically possible to obtain the total energy from the much simpler total density of the electrons. So far, however, there has been no sufficiently accurate formula for the kinetic energy making this possible.
In the context of the project “Quantum Chemistry without Orbitals” funded by the Carl-Zeiss-Stiftung, Prof. Hamprecht, Prof. Dreuw and Prof. Haverkort want to use AI methods to predict the kinetic energy of electrons in molecules based on electron density alone. That will enable the examination of complex molecular systems by means of quantum mechanics, without requiring a complicated description with a “wave function”. Fred Hamprecht does research on artificial intelligence methods for the natural sciences, currently focusing on quantum chemistry. Andreas Dreuw investigates chemical and physical questions with the aid of modern computational and quantum chemistry methods. Maurits W. Haverkort’s research projects aim to predict the properties of complex quantum systems and quantum materials on the basis of novel theoretical methods and models.
The Carl-Zeiss-Stiftung is funding the project “Quantum Chemistry without Orbitals” in the context of its “CZS Wildcard” program. With it, the foundation supports interdisciplinary, unconventional research projects in the STEM disciplines that are at a very early development stage and involve at least three scientists.
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