Symposium Programme

Sunday, 23 September

Arrival: Recommended arrival time: Sunday 16:00-20:00
Dinner: Dinner on sunday evening: 18:00-21:00 in the "Haus der Kirche" for all participants.

Monday, 24 September

08:50 Opening
Session A, morning session (Chair: G. Hohlneicher)

09:00 I01: Ove Christiansen (University of Lund): Coupled cluster methods for the study of electronically excited molecules
09:45 I02: Stefan Grimme (Universität Münster): Theoretical electronic spectroscopy: methodical developments and applications for large molecules
10:30 Coffee break
11:00 I03: Dage Sundholm (University of Helsinki): TDDFT studies for the excitation spectra of chlorophylls and porphyrins
11:45 C01: Christof Hättig (Forschungszentrum Karlsruhe): Correlated ab initio calculations of excitation spectra for large molecules using the resolution of the identity approximation
12:05 Lunch break

Session B, afternoon session (Chair: S.D. Peyerimhoff)

14:15 H01: M.A. Kovner (Moscow): Hans Georg Gustav Adolf Hellmann - his scientific biography and famous theorem
14:40 Award ceremony: Hellmann-Award
14:45 H02: N.N.(Recipient of the Hellmann-Award 2001): Hellmann-Lecture
15:30 Coffee break
16:00 C02 Johannes Röder*, Örs Legeza and Bernd A. Hess (Universität Erlangen): Quantum chemical applications of the density-matrix renormalization group
16:20 C03 Christian Ochsenfeld (Universität Mainz): Linear scaling ab initio methods for large molecules: development and application
16:40 C04 Axel Koslowski* and Walter Thiel (MPI für Kohlenforschung, Mülheim): Exploration of the potential energy surfaces of biologically relevant chromophores in the ground and first excited states using semiempirical methods
17:00 C05 Karin Fink (Ruhr-Universität Bochum): Ab initio description of excited states in crystals
17:20 C06 Tillmann Klamroth (Universität Regensburg): Laser-driven electron dynamics at interfaces
17:40 C07 T. Klüner* (Fritz-Haber Institut, Berlin), S. Thiel, M. Pykavy, S. Borowski, H.-J. Freund, R. Kosloff and V. Staemmler: Ab initio simulation of photochemistry on surfaces
18:00 Dinner

Session C, evening session

20:00 Poster Session I: Posters with odd numbers

Tuesday, 25 September

Session D, morning session (Chair: P. Botschwina)

09:00 I04: Hans Lischka (Universität Wien): Analytic MR-CISD and MR-AQCC gradients: full optimization of minima and saddle points on potential energy surfaces for valence-excited states of formaldehyde and acetylene
09:45 I05: Hans-Joachim Werner (Universität Stuttgart): Theoretical treatment of chemical reactions on coupled potential energy surfaces
10:30 Coffee break
11:00 I06: Wolfgang Domcke* (TU München) and Andrzej L. Sobolewski: Exploring photochemical reaction mechanisms by ab initio quantum chemistry: electron and proton transfer processes in molecules and clusters
11:45 C08: N. Ben Amor and C. Daniel* (Université de Strasbourg): Photodecomposition of trimethyltin halides: a theoretical study
12:05 Lunch break
14:30 Excursion / Free afternoon
19:45 Reception (Haus der Kirche)
20:00 Conference dinner

Wednesday, 26 September

Session E, morning session (Chair: W. Thiel)

09:00 I07: Maurizio Persico (Universitá di Pisa): Direct nonadiabatic dynamics with semiempirical methods
09:45 I08: Hardy Gross (Universität Würzburg): Density functional theory beyond the Born-Oppenheimer approximation
10:30 Coffee break
11:00 I09: Hans Ågren (Royal Institute of Technology, Stockholm): Nuclear dynamics of the resonant photoemission process
11:45 C09: Ofir E. Alon*, V. Averbukh and N. Moiseyev (Technion, Haifa): High-order harmonic generation of soft x-rays by carbon nanotubes
12:05 Lunch break

Session F, afternoon session (Chair: v.d. Avoird)

14:15 I10: Tobias Brixner* and Gustav Gerber (Universität Würzburg): Femtosecond quantum control
15:00 C10: Carmen M. Tesch*, L. Kurtz and R. de Vivie-Riedle (MPQ, Garching): Molecular quantum computing in vibrational states applying optimal control theory
15:20 Coffee break
15:50 C11 Y. Fujimura, L. González, K. Hoki, D. Kröner and J. Manz* (FU Berlin): From a racemate via excited state dynamics to pure enantiomers: design of optimal laser pulses
16:10 C12 Robert Berger (TU Berlin): Strong effects of the weak force: parity violation in ground and excited states
16:30 C13 I. Burghardt* (Ecole Normale Supérieure, Paris), H.-D. Meyer and L. S. Cederbaum: The MCTDH method: bridging the gap between 'small' and 'large' systems
16:50 C14 D.S. Kosov* (Universität Frankfurt) and E.R. Bittner: Car-Parinello molecular dynamics on excited state surfaces
17:10 C15 Nikos L. Doltsinis* and Dominik Marx (Ruhr-Universität Bochum): First principles simulation beyond the Born-Oppenheimer approximation
17:30 Meeting: Mitgliederversammlung der AG Theoretische Chemie
18:00 Dinner

Session G, evening session

20:00 Poster Session II: Posters with even numbers

Thursday, 27 September

Session H, morning session (Chair: J. Manz)

09:00 I11: Masnou-Seeuws*, C.M. Dion, O. Dulieu, R. Gutteres, V. Kokoouline, M. Vatasescu (CNRS, Orsay): Formation of ultracold molecules via photoassociation of laser-cooled atoms: theoretical developments
09:45 I12: Ch. Jungen (CNRS, Orsay): The physics of very short-lived and very long-lived molecular Rydberg states
10:30 Coffee break
11:00 C16: Max Mühlhäuser*, M. Schnell and S.D. Peyerimhoff (Universität Bonn): Study of elementary steps of radical reactions in atmospheric chemistry: reactions of chlorine atoms with methoxy radicals
11:20 C17: Stefan Schmatz (Universität Göttingen): Resonances in gas-phase SN2 reactions
11:40 C18: Michael Thoss* (TU München)and Haobin Wang: Systematic convergence in the dynamical hybrid approach: a method to describe quantum dynamics in dissipative systems
12:00 C19: Victor G. Bezchastnov*, P. Schmelcher and L.S. Cederbaum (Universität Heidelberg): Magnetically induced anions
12:20 Concluding remarks
12:30 Lunch
14:00 End of conference; Departure

*) In case of several authors, the presenting author is indicated by an asterisk (*). The affiliation included in parentheses refers to this author.

Additional note: : All other contributed papers have been accepted for poster presentation.

Download of List of Abstracts (gzipped ps-file, ca. 4.1 MB), including poster numbers and author index.