"Real-time electron dynamics with correlated wavefunction methods"

Who: Peter Saalfrank. Institute for Chemistry, University of Potsdam, Potsdam, Germany.

Place: Donostia International Physics Center (DIPC).Paseo Manuel de Lardizabal, 4, Donostia

Date: Friday, 6 June 2014, 12:00

In recent years, due to progress made in generating and controlling intense laser
fields, the timescale of dynamical processes in atomic and molecular systems has
been pushed into the attosecond domain (1 as=10?18 s). In parallel with experi-
ments, theoretical methods are being developed to treat explicitly time-dependent
electronic motion after photoexcitation. This talk describes correlated, explicitly
time-dependent, wavefunction based N-electron methods as alternatives to real-time
density functional theory, and their application to selected molecular problems.

The focus of the talk is on many-electron methods in which the time-dependent
N-electron wavefunction is expanded as a sum of Slater determinants. The first
approach to be described is time-dependent configuration interaction (TD-CI) [1],
where only the coefficients of the determinants are time-dependent. The second
approach is the time-dependent complete active space SCF method (TD-CASSCF)
[2], for which both the coefficients and Slater determinants are time-dependent.
Extensions of the methods to include ionization, dissipation, and optimal control
strategies for excited electron dynamics, are also briefly touched.

The methods will be applied for laser-driven (i) electron dynamics in one-dimensional
model systems mimicking metal films [3], (ii) for pulse-excitation and repsonse of real
molecules [4], and (iii) for the control of electron correlation in atoms and molecules

[1] P. Krause, T. Klamroth, and P. Saalfrank, J. Chem. Phys. 123, 074105 (2005).
[2] M. Nest, T. Klamroth and P. Saalfrank, J. Chem. Phys. 122, 124102 (2005).
[3] P. Saalfrank, T. Klamroth, C. Huber, and P. Krause, Ir. J. Chem. 81, 205
[4] P. Krause, T. Klamroth, and P. Saalfrank, J. Chem. Phys. 127, 034107 (2007).
[5] M. Nest, I. Ulusoy, T. Klamroth, and P. Saalfrank, J. Chem. Phys. 138, 164108

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