Description

The time evolution of a molecular quantum system is described by the time dependent Schrödinger equation. The solution is a complex function that depends on spatial and temporal coordinates. Typically, this solution is a highly oscillating function. The biggest challenge is, however, posed by the high dimensionality of the domain of this wave function. The scientific visualization of quantum mechanics is a relatively young field of research, especially the visualization of many body quantum systems is and undeveloped area. In our project we take the challenge to develop new algorithms for visualization of quantum dynamics. 

For more information visit the extensive project description.

Staff

Michael Koppitz (05/2007 - 12/2009)
Falko Marquardt (09/2008 - 03/2011)
Christopher Mielack (03/2010 - )

Head

Hans-Christian Hege
Caroline Lasser (05/2007 - 03/2011)

Partner

Institut für Chemie und Biochemie - Physikalische und Theoretische Chemie, Freie Universität Berlin (Jörn Manz, Beate Paulus)
Institut für Chemie, Universität Potsdam (Tillmann Klamroth)

Funding

DFG Research Center Matheon "Mathematics for key technologies" (05/2007 - 09/2008, 06/2010 - 03/2011)
Center for Scientific Simulation - Freie Universität Berlin (10/2008 - 05/2010)
ZIB (06/2010 - )

Duration

2007 -

Papers

• Dirk Andrae, Ingo Barth, Timm Bredtmann, Hans-Christian Hege, Jörn Manz, Falko Marquardt, and Beate Schulz. Electronic quantum fluxes during pericyclic reactions exemplified for the cope rearrangement of semibullvalene. J. Phys. Chem. B, 115:18, pp. 5476–5483, 2011. doi:10.1021/jp110365g
• Hans-Christian Hege, Michael Koppitz, Falko Marquardt, Chris McDonald and Christopher Mielack. Visual analysis of quantum physics data.In: André D. Bandrauk and Micha Ivanov, eds., Quantum Dynamic Imaging, CRM Series in Mathematical Physics, Springer, pp. 71-87, 2011. doi:10.1007/978-1-4419-9491-2_6
• Anatole Kenfack, Falko Marquardt, Gennadij K. Paramonov, Ingo Barth, Caroline Lasser, Beate Paulus. Initial-state dependence of coupled electronic and nuclear fluxes in molecules Phys. Rev. A, Vol. 81, pp. 052502, 2010
• Hans-Christian Hege, Jörn Manz, Falko Marquardt, Beate Schulz, and Axel Schild. Electron flux during pericyclic reactions in the tunneling limit: quantum simulation for cyclooctatetraene. Chem. Phys, 376:1-3, pp. 46–55, 2010. doi:10.1016/j.chemphys.2010.07.033
• Ingo Barth, Hans-Christian Hege, Hiroshi Ikedao, Anatole Kenfack, Michael Koppitz, Jörn Manz, Falko Marquardt, and Guennaddi K. Paramonov. Concerted quantum effects of electronic and nuclear fluxes in molecules. Chem. Phys. Lett., 481:1-3, pp. 118–123, 2009. doi:10.1016/j.cplett.2009.09.011

Conference Abstracts and Posters

• Timm Bredtmann, Falko Marquardt, Dirk Andrae, Ingo Barth, H.-Ch. Hege, Jörn Manz, and Beate Paulus. Analysis of coupled electronic and nuclear fluxes induced by ultrashort laser pulses and in the tunneling regime: quantum simulations for the cope rearrangement of semibullvalene. Tag der Chemie, July 13, 2011, Humboldt Universität Berlin (Campus Adlershof). Poster.
• Dirk Andrae, Ingo Barth, Timme Bredtmann, Hans-Christian Hege, Jörn Manz, Falko Marquardt and Beate Paulus. Electronic and nuclear quantum fluxes during pericyclic reactions: cope rearrangement of semibullvalene. FEMTO10, The Madrid Conference on Femtochemistry, July 10-15, 2011, Madrid, Spain. Abstract.
• Ingo Barth, Timm Bredtmann, Hans-Christian Hege, Kunihito Hoki, Hiroshi Ikeda, Anatole Kenfack, Hirohiko Kono, Caroline Lasser, Jörn Manz, Falko Marquardt, Kosuke Nakamura, Guennaddi Paramonov, Beate Paulus, Axel Schild. Panta rhea - quantum dynamics of concerted electronic and nuclear fluxes in pericyclic reactions. Psi_K Conference 2010, Sept. 12 - 16, 2010, Free University, Berlin. Abstract.
• Timm Bredtmann, Falko Marquardt, Dirk Andrae, Ingo Barth, Hans-Christian Hege, Jörn Manz and Beate Paulus. Electronic and nuclear fluxes during pericyclic reactions: quantum simulations for the cope rearrangement of semibullvalene. CSTC 2010 – 17th Canadian Symposium on Theoretical Chemistry, July 25-30, 2010, Edmonton, Alberta, Canada. Abstract and poster.
• Timm Bredtmann, Falko Marquardt, Dirk Andrae, Ingo Barth, Hans-Christian Hege, Kunihito Hoki, Anatol Kenfack, Hirohiko Kono, Jörn Manz and Beate Paulus. Electronic and nuclear fluxes during pericyclic reactions: quantum simulations for the cope rearrangement of semibullvalene. International Symposium on Theoretical and Computational Chemistry, 28 Feb – 2 March, 2010, Mülheim an der Ruhr, Germany. Abstract and poster.
• Anatol Kenfack, Ingo Barth, Hans-Christian Hege, Hiroshi Ikeda, Michael Koppitz, Caroline Lasser, Jörn Manz, Falko Marquardt, Guennaddi K. Paramonov and Beate Paulus. Coupled electronic and nuclear fluxes in molecules: quantum simulation for simple systems. International Workshop on Atomic Physics, Nov 23-27, 2009, Dresden, Germany. Abstract and poster.