Development of simulation approaches for nonlinear spectroscopy of molecular complexes
Vilnius University, Lithuania
Principal Investigator
Prof. Dr. Darius Abramavičius
Doctoral Candidate
Arunjyoti Baidya
Project Description:
Light harvesting complexes are unique in nature and consist of pigments embedded in a protein matrix. It is very important to be able to rather accurately determine the excited states of the pigments within their environment. Excited state energies together with excitonic couplings, molecular vibrations and dipole moments define reduced vibronic Hamiltonians. These Hamiltonians can subsequently be employed to determine the excitation energy transfer in or between the different pigment-protein complexes. For a connection to experimental results, the determination of linear and non-linear optical spectra is of utmost importance. It is not only planned to theoretically determine the results from existing spectroscopic techniques but also to propose new spectroscopic measurements e.g., to study signals for an improved detection of exciton annihilation and quenching using computational approaches.