Some of the research fronts pursued in our group

Simulations from Ab Initio Approaches: Structure and Dynamics from Quantum Mechanics

Lise-Meitner Group – Mariana Rossi

The independent Lise Meitner Group "SAbIA"[1] (Simulations from Ab Initio Approaches) moved into the Max Planck Institute for Structure and Dynamics of Matter in January 2020. The group is led by Dr. Mariana Rossi.


The central theme of the research in the group is to develop a deeper understanding of the impact of temperature and quantum nuclear motion on the structural and electronic properties of complex weakly bonded systems. In particular, we are interested in unraveling the chemistry and physics that govern the properties of interfaces between different materials, including flexible organic materials. This requires that not only the electrons but also the nuclei be treated within the first principles of quantum mechanics.

We develop and implement first-principles quantum mechanical methodologies that allow us to surpass previous limitations in addressing high-dimensional realistic systems, thus enabling the elucidation of new phenomena. To achieve this, we join density-functional theory and path-integral methods, aided by machine-learning models, to bridge new length and time scales. We also seek to improve the calculation of observables that can be directly probed experimentally, especially by accounting for nuclear motion. 

Focus application areas include molecular crystals, supported nanodevices and hybrid organic-inorganic heterostructures. Recent emerging focus areas in the group include non-equilibrium phenomena at water-solid interfaces and nonadiabatic effects in quantum nuclear motion.


We study and explain new physical phenomena happening at complex materials, by developing and applying advanced theoretical methods. We rely on the abilities, creativity and motivation of our group members to reach that goal. We thus strive to support diversity, in a broad sense, and open discussions about research in the group - all ideas and questions matter! We further strongly support the exchange of ideas and communication of research by our group members with other members of the community, and know that the development of all students leads to more motivated and creative research.

Code development:

We are also part of the development team of two major atomistic simulation softwares, namely:

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