Finite field (non-)linear spectroscopy
Thema:
Finite field molecular dynamics simulations of (non-)linear vibrational spectra
Einordnung:
(Non-)linear spectroscopy is an ubiquitous tool to study complex-many body systems ranging from small molecules in the gas phase to large proteins in solution by means of both experimental and theoretical techniques. Simulating linear spectra enjoyed success when done via equilibrium classical molecular dynamics techniques. In contrast, simulating non-linear spectra with this approach is not as successful as in the linear case.
Beschreibung:
In non-linear spectroscopy, the observable accessible through spectroscopic experiments is the nth order polarization, which can be expressed in terms of the corresponding response function that is called so since it describes a response of the system to a sequence of n laser pulses. It can be determined in particular by means of non-equilibrium (finite field) simulations. Here the system studied is exposed to an explicit laser field, whose interaction with the system in question is modeled. The desired spectra are calculated from the non-equilibrium classical molecular dynamics that follows the perturbation by laser pulse.
The project consists of implementing a finite field molecular dynamics method and testing it on a set of model systems aiming at establishing a protocol for simulating (non-)linear vibrational spectra. In the course of this work the student will be introduced to the world of molecular dynamics simulations and spectroscopy. More technical education like programming, using Linux, scripting, etc. is provided as well. The application of the method on the real system in collaboration with experiment is foreseen.
Betreuer: Dr. Sergei Ivanov