Molecular electronics is a rapidly developing field with promising technological applications. In recent years it became possible to fabricate single molecule junctions and to measure their electronic properties. Theoretical and computational studies have aided the interpretation and quantification of these experiments.
Present quantum chemical methods that deal with electron transport in these systems are at the mean-field (Hartree-Fock) level, which can only be applied in cases when electron-electron interactions and correlations are moderate. Experimental evidence on molecular junctions however shows phenomena (Coulomb blockade, single electron transistor mechanism, Kondo effect) that are characteristic of strongly correlated electron systems.
In this project we will develop theoretical and computational tools that can model molecular junctions and quantitatively reproduce experimental results in the presence of arbitrarily strong electron-electron correlations. Our methodology is based on the Non-equilibrium Green function (Keldysh) formalism combined with approaches used in strongly correlated electron systems.
We intend to use the developed novel theory and its computational implementation to study Coulomb blockade, the Kondo effect and spin-polarized transport in molecular junctions. We will investigate the possibility of, and outline the mechanism for, the laser-controlled single-molecular single-electron transistor.
I am applying for the Marie Curie International Reintegration Grant as an experienced researcher after a six-year period in the United States. I intend to return to Hungary, my home country, and start my independent scientific career. The Grant would help me to establish my group and would support my reintegration into the European scientific community.
Call for proposal
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