Quantum mechanical methods are employed to carry out research in molecular physics and computational chemistry. Large-scale ab initio configuration interaction methods as well as advanced theoretical methods developed by the group (complex coordinate rotation methods, multi-channel quantum defect theory), are employed to study various processes in excited electronic states and highly excited electronic states of small molecules and excimers, including spectral perturbations, predissociation and vibrational autoionization. Existing implementations of density functional theory (DFT) and time-dependent density functional theory (TDDFT), are employed to calculate energy transfer and charge transfer processes in carbon nanohybrids, push-pull chromophores and Chemical sensors, to calculate reaction energies and spectra of molecules in cages as well as to perform quantum control on nanoscale systems.
The results of these high quality computations are related to materials design, nanotechnology and nanodevices, photovoltaics and bio-applications as well as spectroscopy, astrophysics and the chemistry of the interstellar space and upper atmosphere.
(iii) Investigations of structure and processes in excited and highly excited states of small molecules. Recent investigations focused on the coherent oscillatory femtosecond dynamics in multichannel photodynamics of NO2 as well as the electronic states of CF relevant to the dissociative recombination of CF+.
The activity ''Quantum Control'' is financed through the FP7-PEOPLE- IRG-2008 (2008-2012) programme. Collaborations in the activity on “Chemical Sensors” are financed through the programme NATO PST/CLG.977379, 2009-2012)
2. Theoretical studies of amorphous inorganic systems and of transition metal clusters
(E. D. Simandiras)