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Lecture P.L. de Boeij


02 december 2004 FWN-Building 5118.-156, Nijenborgh 4, 9747 AG, Groningen
Speaker:Dr. P.L. de Boeij
Affiliation:Theoretische Chemie, Rijksuniversiteit Groningen
Title:Time-dependent current functional theory
Date:Thu Dec 2, 2004
Location:FWN-Building 5118.-156
Host:J. Knoester
Telephone:+31 50 363 4369


The rapid progress in experimental techniques holds many promises for developing new materials for nanoscience application and for the design of molecular devices that may act as sensors and/or actuators. This requires first and for all a thorough understanding of the physical mechanisms that determine the dynamical properties. This comes within reach with the increased spatial and temporal resolution and the single-molecule sensitivity of the modern detection methods. Interpreting the data in terms of the electronic and nuclear dynamics is however still very challenging. Quantum theory is indispensable to provide the analysis for the observed quantum phenomena. Wavefunction methods exist, e. the time-dependent Hartree-Fock scheme, but it is difficult and computationally expensive to include the important electron correlation effects. One has to resort to a description in terms of reduced quantities such as densities, density matrices or Green functions that will still contain the relevant information. In this presentation I will discuss the time-dependent current-density functional approach. Our initial motivation to use the current density as basic variable is that density functional theory in its original form cannot handle open boundaries. In an approximate discretized form the method reduces to an interacting dipole model, which we have used to describe reflectance anisotropy and surface second harmonic generation. More important however is that this method allows to include the dynamic electron-correlation effects. We tested this approach for solids and pi-conjugated molecular systems. The method is in principle exact, while it is computationally still very tractable, requiring merely time-dependent densities as functions of a single space and time coordinate. It will therefore be possible to treat realistically sized molecular systems in the presence of e. pulsed laser fields.
Laatst gewijzigd:22 oktober 2012 14:31