Development of Density Functional Theory methods f.. (DEDOM)
Development of Density Functional Theory methods for Organic Metal Interaction
Start date: Jul 1, 2008,
End date: Dec 31, 2013
"First principles Density-Functional Theory (DFT) methods have been widely applied for computing electronic and optical properties of different systems. Recently theoretical modeling of metal-organic interfaces received a much attention due to their importance in different nanoscience fields. However, common (i.e. local and semi-local) approximations to the exchange-correlation (XC) functional of DFT show several shortcomings in describing metal-organic energy-levels alignment and thus charge-transfer. Aim of the DEDOM (DEvelopment of Density functional theory methods for Organic Metal interaction) project is to elaborate new theoretical methods beyond the current state-of-the-art for the description of the electronic and optical properties of organic molecules linked or deposited on metal surfaces or metal nanoparticles. This task includes: i) the development of new and efficient XC functionals, based on optimized effective potential (OEP) and including exact-exchange and correlation from many-body theory, to obtain an accurate description of charge-transfer between organic molecules and metal surfaces; ii) the investigation of optical properties, including light-emission, of organic molecules on metal surfaces using Time-Dependent DFT; iii) the description of metals using Green’s functions and multi-scale approaches to investigate metal-induced modification of the optical properties of organic molecules, including fluorescence quenching or enhancement due to the coupling of electronic excitations to plasmons. The DEDOM project is theoretically and technically extremely challenging due to the use of unconventional orbital-dependent XC-functionals and it requires a strong interdisciplinary effort, joining solid-state physics, theoretical chemistry, electromagnetic engineering and implementation of advanced computational techniques. If successful, it will represent a major progress in the theoretical description of organic-metal interfaces."
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