Time-dependent density functional theory for stron.. (TD-SCDFT)
Time-dependent density functional theory for strongly-interacting electrons
Date du début: 1 avr. 2014,
Date de fin: 31 mars 2016
This proposal aims at developing a new theoretical framework for the description of quantum transport and optical properties of strongly-correlated many-electron systems. The project is based on the exact infinite-coupling-strength limit of density functional theory (DFT), the so-called Strictly-Correlated-Electron (SCE) functional, which has been largely developed by the host scientist for ground-state DFT. Using my expertise in time-dependent (TD) DFT and Green's functions theory, I will extend the SCE functional to the realm of time dependent phenomena.The project is articulated in two main objectives. The first one is the derivation, study and implementation of the exact SCE exchange-correlation kernel, investigating formal connections with Green's functions theory. The second is the use of the SCE functional for modeling quantum transport through correlated nanodevices. This second part of the project will be carried out both using real time propagation and dynamical corrections to static DFT.The latest results of the host scientist's group showed the great potential of the SCE functional in capturing the physics of strong correlation in KS DFT without artificial spin or spatial symmetry breaking. The extension of this approach to the time domain is thus very timely, as the calculation of optical properties of strongly-correlated systems is an active research field, due to the intrinsic difficulties related to the description of the relevant many-body effects. The use of the SCE functional for modeling quantum transport is also timely and promising, as it has been recently shown that this functional displays key properties (the so-called derivative discontinuity) needed to capture the physics of the Coulomb blockade and of the Kondo effect in nanotransport.The project puts together in an ideal way the expertise of the host scientist and of the research fellow, and envisions new long-standing collaborations between different European research institutions.
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