QCMD home page

Welcome to the Quantum-Classical Molecular Dynamics (QCMD) home page by PD Dr. Burkhard Schmidt. The QCMD section is associated to the Geophysical Fluid Dynamics Group headed by Prof. R. Klein, within the Scientific Computing Activities at the Free University Berlin. Research activities are in the field of molecular dynamics simulations of light-driven processes with computational models based on classical and quantum dynamics, or a combination thereof.

Shedding light on molecular dynamics ...

Research in molecular dynamics is highly interdisciplinary, merging elements of theoretical chemistry, molecular physics, and numerical analysis. The goal is to develop models of dynamical processes in real time, and on a microscopic scale. Targets of our research are molecular systems of varying complexity, from small molecules to biopolymers and organic semiconductors. Our emphasis is on their interaction with light, ranging from spectroscopy toward the active manipulation by means of tailored, ultrashort light pulses. 

... between classical and quantum mechanics

Typical masses, forces, temperatures, etc, involved in most physical/chemical processes strongly suggest that the field of molecular dynamics is situated on the border of quantum and classical mechanics. Mathematical models developed to describe molecular processes should (at least partly!) account for quantum effects. Due to the exceedingly high effort of full quantum dynamical simulations of complex molecular systems, mixed quantum-classical simulations often provide a promising approach on the way to high dimensionality.