Research in molecular dynamics is highly interdisciplinary, merging elements of theoretical chemistry, molecular physics, bioinformatics, and numerical analysis/ scientific computing. The mass and energy scales in typical physical/chemical processes strongly suggest that the field of molecular dynamics is situated on the border of quantum and classical mechanics. Due to the exceedingly high effort of full quantum dynamical simulations of complex molecular systems, mixed quantum-classical simulations that are (at least partly!) accounting for quantum effects, represent a promising approach on the way to high dimensionality. The development of efficient and accurate methods for quantum-classical molecular dynamics represents a challenge in scientific computing which is addressed in our work.
The goal of our research is to develop quantum-classical models of dynamical processes in real time, and on a microscopic scale. The investigated molecular systems are of greatly varying complexity, ranging from small molecules up to biopolymers and carbon nano materials. Our emphasis is on the interaction of molecules with light, ranging from spectroscopy of various photochemical, photophysical, and photobiological processes all the way up to an active manipulation of molecular dynamics by means of tailored, ultrashort laser pulses.
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- State Selection in Non-Resonantly Excited Wave Packets by Tuning from Non-Adiabatic to Adiabatic Interaction N. Owschimikow, B. Schmidt, N. Schwentner Phys. Rev. A 80 (5), 053409 (2009)
- Hydrogen Forms in Water by Proton Transfer to a Distorted Electron O. Maršálek, T. Frigato, J. VandeVondele, S. E. Bradforth, B. Schmidt, Ch. Schütte, P. Jungwirth J. Phys. Chem. B 114 (2), 915-920 (2010)
- Quantum-Classical Liouville Approach to Molecular Dynamics: Surface Hopping Gaussian Phase-Space Packets I. Horenko, Ch. Salzmann, B. Schmidt, and Ch. Schütte J. Chem. Phys. 117 (24), 11075-11088 (2002)