TOPIC: Development and Application of Quantum Chemical Methods
Efficient methods for ab-initio non-adiabatic molecular dynamics
No. IAA400400810, Grant Agency of the Academy of Sciences of the Czech Republic
The aim of this project is to develop, assess, and apply efficient methods for ab-initio non-adiabatic molecular dynamics. In particular, we intend to circumvent the explicit calculation of the non-adiabatic couplings, which typically represents a computational bottleneck. As has been shown by Persico et al., the probabilities of non-adiabatic transitions can be approximately calculated by a local diabatization procedure and we would like to transfer this approach (so far implemented within semiempirical MD) to ab-initio MD based on multireference CI and on time-dependent DFT techniques. The developed methods will be applied to photochemistry of organic and biologically relevant compounds (in collaboration with H. Lischka) and to study of time-dependent optical properties and reactivity of small metal clusters and their complexes with organic ligands (in collaboration with V. Bonacic-Koutecky).
doc. Mgr. PITTNER JiĹ™Ă, Dr. rer. nat., DSc.
Department: Department of Theoretical Chemistry
Phone: (+420) 26605 2015
Fax: (+420) 266053910