Methods Development

Nuclear Quantum Effects in Materials

The focus of the methods developed in our group is on light nuclei and their quantum character.
We are working on nuclear electronic orbital methods, which we are implementing in TurbomoleExternal link.

Our particular goal is to extend these methods and to combine them with multiscale approaches to make them applicable to extended and/or periodic systems and solids.

Another aspect related to the role of nuclei in material properties are anharmonic effects and their influence on thermodynamic properties.
We are working on a machine-learning based approach to predict anharmonicity constants for extended systems to obtain accurate thermodynamic properties in response to the external stimuli temperature and pressure in a computationally highly efficient way.