Simulations from Ab Initio Approaches:
Structure and Dynamics from Quantum Mechanics
The Otto Hahn Group "SAbIA" (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, led by Dr. Mariana Rossi.
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.
We are also part of the development team of two major atomistic simulation softwares, namely: