Simulations from Ab Initio Approaches: Structure and Dynamics from Quantum Mechanics
Lise-Meitner Group – Mariana Rossi
The independent Lise Meitner Group "SAbIA" (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.
In our group we are especially interested in H-bonded systems composed of 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 simulations of fully anharmonic vibrational spectroscopy techniques, and on structural characterization of complex systems.
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We are also part of the development team of two major atomistic simulation softwares, namely: