Fast and accurate calculations of vibrational spectra for molecules in the condensed phase (N01*)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2009 to 2011
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 5484409

In this project, we want to extend the current capabilities of our existing code and develop new theoretical models that will overcome computational bottlenecks occurring for large-scale systems when using standard vibrational correlation-correction techniques. We are also planning to develop new computational strategies to improve the direct calculation of potential energy surfaces for large-scale systems, such as efficient exploration techniques of only parts of their potential energy surface using damped dynamics.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 569: Hierarchic Structure Formation and Function of Organic-Inorganic Nano Systems
• Applicant Institution: Universität Ulm
• Project Head: Privatdozent Dr. David M. Benoit