The NOMAD Laboratory

Novel Materials Discovery at the FHI Molecular Physics Department
of the Max-Planck-Gesellschaft

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

Mariana Rossi


We have moved to the MPSD in Hamburg! Check out our new website as well: https://www.mpsd.mpg.de/research/groups/sabia


The Group "SAbIA"[1] (Simulations from Ab Initio Approaches) started in October 2016 in the Theory department at the Fritz Haber Institute (FHI) of the Max Planck Society in Berlin and moved most of its operations to the MPSD in Hamburg in January 2020.

We keep part of the operations in Berlin especially in the framework of the CRC-951 HIOS project, where we study temperature effects on properties of organic-TMDC interfaces

In our group we are especially interested in H-bonded systems composed of biomolecules, organic molecules, and their interfaces with inorganic systems. We focus on studying temperature, anharmonic, and nuclear quantum effects from first-principles quantum mechanical simulations, such that reliable and accurate simulations that yield thermodynamic properties, structural stabilities, and dynamics in these systems can be obtained.

We carry out developments on ab initio simulation of nuclear quantum effects for static and dynamical observables, ab initio simulation of fully anharmonic vibrational spectroscopy techniques, and on structural characterization of complex systems.