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mardi 23 mars - 11H00, attention horaire exceptionel

Correlated many electron dynamics from a wave function perspective

M. Nest (Munich)

par Pierre Pujol - 23 mars 2010

In this talk various approaches to the correlated quantum dynamics of electrons in atoms and molecules are discussed. We do so by solving the Time-Dependent Schr¨odinger Equation with first principle methods for several systems. The emphasis is on wave function based methods, especially Multi-Configuration Time-Dependent Hartree-Fock (MCTDHF) and Configuration Interaction (TD-CI). Selected applications, like the controlled manipulation of the electronic state of LiH, and the onset of thermalization of electrons in Na8 clusters, serve to illustrate the opportunities and challenges of first principles electron dynamics. Also, ansaetze to go beyond the fixed nuclei approximation are presented.

[1] The Multi-Configuration Electron-Nuclear Dynamics Method, M. Nest, Chem. Phys. Lett. 472, 171 (2009)

[2] Ultrafast electronic excitations of small sodium clusters and the onset of electron thermalization, T. Klamroth, M. Nest, PCCP 11, 349 (2009)

[3] Laser Steered Ultrafast Quantum Dynamics of Electrons in LiH, F. Remacle, M. Nest, and R.D. Levine, Phys. Rev. Lett. 99, 183902 (2007)