Scheme: Newton International Fellowships
Organisation: University of Bristol
Dates: Jan 2014-Dec 2015
Summary: My present research interest is centred on the dispersion interaction between molecular fragments. These non-covalent interactions govern the structure and dynamics of a large fraction of molecular species. We are trying to explore the nature of such interactions through quantum mechanical methodologies. Understanding these interactions in the quantum mechanical level will open up the possibilities of understanding the systems where non-additive many-body interactions are important. We are using electrically charged, simple harmonic oscillator model (so called Drude particle) to investigate these interactions. Our present goal is to make exact quantum mechanical theory of dispersion interaction using Drude particles. The simplicity of the basic building block of this approach (i.e., Drude oscillator model) ensures a transparent theory for interpretive purpose. This knowledge about the nature of the dispersion interaction then can be applied to several molecular systems. One of them is molecular cluster. Such kinds of systems are difficult to deal with accurate ab-initio quantum mechanical procedures due to their large sizes. At the same time, the absence of long-range, translational symmetry prohibits the simplification common to solid-state electronic structure calculations. It also has been seen that some of these systems have significant many-body interaction which is difficult to deal with our present state of theory. In a nutshell we are developing quantum mechanical methodologies, which can represent dispersion interaction satisfactorily in systems where many-body interactions are important. At present I am working as a postdoctoral fellow with Prof. Alexandre Tkatchenko at University of Luxembourg. The result of these works can finally be amalgamated with the embedding schemes that Prof. Manby and his group is pursuing now.