TY  - JOUR
A1  - Klamroth, Tillmann
T1  - Optimal control of ultrafast laser driven many-electron dynamics in a polyatomic molecule: N-methyl-6-quinolone
N2  - We report time-dependent configuration interaction singles calculations for the ultrafast laser driven many- electron dynamics in a polyatomic molecule, N-methyl-6-quinolone. We employ optimal control theory to achieve a nearly state-selective excitation from the S-0 to the S-1 state, on a time scale of a few (approximate to 6) femtoseconds. The optimal control scheme is shown to correct for effects opposing a state-selective transition, such as multiphoton transitions and other, nonlinear phenomena, which are induced by the ultrashort and intense laser fields. In contrast, simple two-level pi pulses are not effective in state-selective excitations when very short pulses are used. Also, the dependence of multiphoton and nonlinear effects on the number of states included in the dynamical simulations is investigated.
Y1  - 2006
UR  - http://jcp.aip.org/
U6  - https://doi.org/10.1063/1.2185633
SN  - 0021-9606
ER  - 
TY  - THES
A1  - Klamroth, Tillmann
T1  - Quantum mechanical simulations for correlated many-electron dynamics and electron induced processes at surfaces
Y1  - 2006
CY  - Potsdam
ER  - 
TY  - JOUR
A1  - Füchsel, Gernot
A1  - Klamroth, Tillmann
A1  - Dokic, Jadranka
A1  - Saalfrank, Peter
T1  - On the electronic structure of neutral and ionic azobenzenes and their possible role as surface mounted molecular switches
JF  - The journal of physical chemistry : B, Condensed matter, materials, surfaces, interfaces & biophysical chemistry
N2  - We report quantum chemical calculations, mostly based on density functional theory, on azobenzene and substituted azobenzenes as neutral molecules or ions, in ground and excited states. Both the cis and trans configurations are computed as well as the activation energies to transform one isomer into the other and the possible reaction paths and reaction surfaces along the torsion and inversion modes. All calculations are done for the isolated species, but results are discussed in light of recent experiments aiming at the switching of surface mounted azobenzenes by scanning tunneling microscopes.
Y1  - 2006
U6  - https://doi.org/10.1021/jp060969v
SN  - 1520-6106
VL  - 110
IS  - 33
SP  - 16337
EP  - 16345
PB  - Soc.
CY  - Washington
ER  - 
TY  - JOUR
A1  - Saalfrank, Peter
A1  - Nest, Mathias
A1  - Andrianov, Igor V.
A1  - Klamroth, Tillmann
A1  - Kroner, Dominic
A1  - Beyvers, Stephanie
T1  - Quantum dynamics of laser-induced desorption from metal and semiconductor surfaces, and related phenomena
N2  - Recent progress towards a quantum theory of laser-induced desorption and related phenomena is reviewed, for specific examples. These comprise the photodesorption of NO from Pt(111), the scanning tunnelling microscope and laser- induced desorption and switching of H at Si(100), and the electron stimulated desorption and dissociation of CO at Ru(0001). The theoretical methods used for nuclear dynamics range from open-system density matrix theory over nonadiabatically coupled multi-state models to electron-nuclear wavepackets. Also, aspects of time-dependent spectroscopy to probe ultrafast nonadiabatic processes at surfaces will be considered for the example of two-photon photoemission of solvated electrons in ice layers on Cu(111)
Y1  - 2006
UR  - http://iopscience.iop.org/0953-8984/18/30/S05/pdf/0953-8984_18_30_S05.pdf
U6  - https://doi.org/10.1088/0953-8984/18/30/S05
SN  - 1361-648X
SN  - 0953-8984
VL  - 18
IS  - 30
SP  - S1425
EP  - S1459
PB  - IOP Publ.
CY  - Bristol
ER  -