A Mixed Semiclassical Initial Value Representation Time-averaging Method for Spectroscopic Calculations
Event details
| Date | 25.06.2015 |
| Hour | 16:00 › 17:30 |
| Speaker | Prof. Michele Ceotto, Universita degli studi di Milano |
| Location | |
| Category | Conferences - Seminars |
The initial value representation semiclassical propagator (SC-IVR) is still missing applications to many dimensional complex system. In this talk I will introduce a novel mixed semiclassical propagator with the time-averaging filtering [1-10] for the calculations of spectroscopic properties of complex systems. This propagator is well suited for system-bath models and it employs the coherent states embedded Herman-Kluk approximation for the systems and the thawed gaussian one for the bath degrees of freedom.[11-13]
[1] A. L. Kaledin and W. H. Miller, J. Chem. Phys. 118, 7174 (2003)
[2] M. Ceotto, S. Atahan, S. Shim, G. F. Tantardini, and A. Aspuru-Guzik, Phys. Chem. Chem. Phys. 11, 3861 (2009)
[3] M. Ceotto, S. Atahan, G. F. Tantardini, and A. Aspuru-Guzik, J. Chem. Phys. 130, 234113 (2009)
[4] M. Ceotto, D. Dell'Angelo, and G. F. Tantardini, J. Chem. Phys. 133, 054701 (2010)
[5] M. Ceotto, S. Valleau, G. F. Tantardini, and A. Aspuru-Guzik, J. Chem Phys. 134, 234103 (2011)
[6] M. Ceotto, G. F. Tantardini, and A. Aspuru-Guzik, J. Chem. Phys. 135, 214108 (2011)
[7] M. Ceotto, Y. Zhuang, and W.L. Hase, J. Chem. Phys. 138, 054116 (2013)
[8] D. Tamascelli, F.S. Dambrosio, R. Conte, M. Ceotto, J. Chem Phys., 140, 174109 (2014);
[9] Y. Zhuang*, M. R. Siebert, W.L. Hase, K.G. Kay, J. Chem. Theory and Computation, 9 (1), 54-64 (2013);
[10] R. Conte, A. Aspuru-Guzik, M. Ceotto, J. Phys. Chem. Lett., 4, 3407−3412 (2013);
[11] F. Grossmann, J. Chem. Phys. 125, 014111 (2006)
[12] M. Buchholz, C.-M. Goletz, F. Grossmann, B. Schmidt, J. Heyda, P. Jungwirth, J. Phys. Chem. A 11, 11199 (2012 )
[13] C.-M. Goletz, F. Grossmann, J. Chem. Phys. 130, 244107 (2009
Max Buchholz, Frank Grossmann, and Michele Ceotto
[1] A. L. Kaledin and W. H. Miller, J. Chem. Phys. 118, 7174 (2003)
[2] M. Ceotto, S. Atahan, S. Shim, G. F. Tantardini, and A. Aspuru-Guzik, Phys. Chem. Chem. Phys. 11, 3861 (2009)
[3] M. Ceotto, S. Atahan, G. F. Tantardini, and A. Aspuru-Guzik, J. Chem. Phys. 130, 234113 (2009)
[4] M. Ceotto, D. Dell'Angelo, and G. F. Tantardini, J. Chem. Phys. 133, 054701 (2010)
[5] M. Ceotto, S. Valleau, G. F. Tantardini, and A. Aspuru-Guzik, J. Chem Phys. 134, 234103 (2011)
[6] M. Ceotto, G. F. Tantardini, and A. Aspuru-Guzik, J. Chem. Phys. 135, 214108 (2011)
[7] M. Ceotto, Y. Zhuang, and W.L. Hase, J. Chem. Phys. 138, 054116 (2013)
[8] D. Tamascelli, F.S. Dambrosio, R. Conte, M. Ceotto, J. Chem Phys., 140, 174109 (2014);
[9] Y. Zhuang*, M. R. Siebert, W.L. Hase, K.G. Kay, J. Chem. Theory and Computation, 9 (1), 54-64 (2013);
[10] R. Conte, A. Aspuru-Guzik, M. Ceotto, J. Phys. Chem. Lett., 4, 3407−3412 (2013);
[11] F. Grossmann, J. Chem. Phys. 125, 014111 (2006)
[12] M. Buchholz, C.-M. Goletz, F. Grossmann, B. Schmidt, J. Heyda, P. Jungwirth, J. Phys. Chem. A 11, 11199 (2012 )
[13] C.-M. Goletz, F. Grossmann, J. Chem. Phys. 130, 244107 (2009
Max Buchholz, Frank Grossmann, and Michele Ceotto
Practical information
- Informed public
- Free
Organizer
- Prof. Jiri Vanicek
Contact
- Prof. Jiri Vanicek