Différences
Ci-dessous, les différences entre deux révisions de la page.
| Les deux révisions précédentes Révision précédente Prochaine révision | Révision précédente | ||
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animation:seminaires:2014:accueil [2017/03/10 11:05] cicaluga [Mouvement à long terme dans le Système Solaire] |
animation:seminaires:2014:accueil [2017/03/10 11:05] (Version actuelle) cicaluga [Using Density Functional Theory to model photophysical properties of molecular compounds: some insights] |
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| * Razvan Caracas (Laboratoire de Géologie de Lyon, ENS de Lyon, France) \\ | * Razvan Caracas (Laboratoire de Géologie de Lyon, ENS de Lyon, France) \\ | ||
| * Cerasela Calugaru (Centre Blaise Pascal, ENS de Lyon, France) \\ | * Cerasela Calugaru (Centre Blaise Pascal, ENS de Lyon, France) \\ | ||
| + | |||
| + | **(22 participants)** | ||
| Ron is a mineral physicists doing first-principles calculations based on density-functional theory and beyond (Dynamical mean field theory and Quantum Monte Carlo). He has extensively studied iron-bearing high-pressure phases, like FeO, (Mg,Fe)SiO3 perovskite and post-perovskite, and Fe-based alloys, under extreme pressures and temperatures. He produced data on elasticity and seismic properties, thermodynamics, and electrical conductivity. His recent work deals with metal-insulator transitions in FeO, the correct description of the magnetic transitions and the phase diagram of FeO, and the electrical conductivity of iron at Earth's core conditions. He is a Fellow of the American Physical Society, American Geophysical Union, and the Mineralogical Society of America, and receiver of the Dana medal of MSA in 2009. He was recently awarded an advanced ERC grant | Ron is a mineral physicists doing first-principles calculations based on density-functional theory and beyond (Dynamical mean field theory and Quantum Monte Carlo). He has extensively studied iron-bearing high-pressure phases, like FeO, (Mg,Fe)SiO3 perovskite and post-perovskite, and Fe-based alloys, under extreme pressures and temperatures. He produced data on elasticity and seismic properties, thermodynamics, and electrical conductivity. His recent work deals with metal-insulator transitions in FeO, the correct description of the magnetic transitions and the phase diagram of FeO, and the electrical conductivity of iron at Earth's core conditions. He is a Fellow of the American Physical Society, American Geophysical Union, and the Mineralogical Society of America, and receiver of the Dana medal of MSA in 2009. He was recently awarded an advanced ERC grant | ||
| based at University College London to work on high-pressure mineral physics. | based at University College London to work on high-pressure mineral physics. | ||
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| ===== Using Density Functional Theory to model photophysical properties of molecular compounds: some insights ===== | ===== Using Density Functional Theory to model photophysical properties of molecular compounds: some insights ===== | ||
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| * Tangui Le Bahers (Laboratoire de Chimie, ENS de Lyon, France) \\ | * Tangui Le Bahers (Laboratoire de Chimie, ENS de Lyon, France) \\ | ||
| * Cerasela Calugaru (Centre Blaise Pascal, ENS de Lyon, France) \\ | * Cerasela Calugaru (Centre Blaise Pascal, ENS de Lyon, France) \\ | ||
| + | |||
| + | **(28 participants)** | ||
| The performances of Density Functional Theory (DFT) and Time Dependent DFT (TD-DFT) in the prediction of ground and excited state properties of molecular systems (both fully organic or containing d or f transition metals) will be reviewed by selected examples of compounds used in molecular devices with application ranging from hybrid photovoltaic cells to molecular spintronic. Special emphasis will be devoted to the possibility of providing a realistic description of the environmental effects (ex. solvent, absorption on a surface, encapsulation) on the overall photophysical properties of these systems by the means of theoretical methods ranging from continuum polarisable models for solvent, cluster approaches, QM/QM’ or periodic calculations. Finally, a recently proposed index enabling to quantify the extent and magnitude of transferred charge associated to a charge transfer (CT) excitation, will be illustrated and applied to the description of CT excitations in push-pull donor-acceptor systems providing insights on its potential application for the designing and development of novel molecular materials. | The performances of Density Functional Theory (DFT) and Time Dependent DFT (TD-DFT) in the prediction of ground and excited state properties of molecular systems (both fully organic or containing d or f transition metals) will be reviewed by selected examples of compounds used in molecular devices with application ranging from hybrid photovoltaic cells to molecular spintronic. Special emphasis will be devoted to the possibility of providing a realistic description of the environmental effects (ex. solvent, absorption on a surface, encapsulation) on the overall photophysical properties of these systems by the means of theoretical methods ranging from continuum polarisable models for solvent, cluster approaches, QM/QM’ or periodic calculations. Finally, a recently proposed index enabling to quantify the extent and magnitude of transferred charge associated to a charge transfer (CT) excitation, will be illustrated and applied to the description of CT excitations in push-pull donor-acceptor systems providing insights on its potential application for the designing and development of novel molecular materials. | ||
| <hidden> Centre Blaise Pascal, Maison de la modélisation de Lyon, Maison de la simulation de Lyon, Hôtel à projets </hidden> | <hidden> Centre Blaise Pascal, Maison de la modélisation de Lyon, Maison de la simulation de Lyon, Hôtel à projets </hidden> | ||