Realtime electron dynamics with correlated wavefunction methods
DIPC Seminars
 Speaker

Peter Saalfrank. Institute for Chemistry, University of Potsdam, Potsdam, Germany.
 When

2014/06/06
14:00  Place
 Donostia International Physics Center (DIPC).Paseo Manuel de Lardizabal, 4, Donostia
 Add to calendar
 iCal
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
timedependent, wavefunction based Nelectron methods as alternatives to real
time
density functional theory, and their application to selected molecular
problems.
The focus of the talk is on manyelectron methods in which the timedependent
Nelectron wavefunction is expanded as a sum of Slater determinants. The first
approach to be described is timedependent configuration interaction (TDCI)
[1],
where only the coefficients of the determinants are timedependent. The second
approach is the timedependent complete active space SCF method (TDCASSCF)
[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 laserdriven (i) electron dynamics in one
dimensional
model systems mimicking metal films [3], (ii) for pulseexcitation and
repsonse of real
molecules [4], and (iii) for the control of electron correlation in atoms and
molecules
[5].
[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
(2005).
[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
(2013).