- Sara Bonella
- Aaron Kelly
Dalhousie University, Canada
- Florent Calvo
CECAM-FR-RA et CBP, France
- Cyril Falvo
Universite Paris Sud, France
The proposed workshop will gather a broad community of researchers in the field of quantum dynamics, who are actively investigating the interplay of electronic and nuclear correlation in problems spanning multiple length and time scales, and who are seeking to develop and apply state-of-the-art (SOA) methodologies to systems of increasing complexity.
Continuing in the spirit of the first E-CAM SOA workshop, held in 2016 in Lausanne, a broad overview of the field of quantum dynamics will be presented. Current and emergent quantum dynamics methodologies will be critically discussed from their basic assumptions to their most recent extensions, including their pitfalls and possible improvements, in the hope that the ideas exchanged will promote exciting new developments. Participants will also be asked to address, in particular, aspects related to the software tools that implement the different methods, evaluating development schemes (community efforts, in-house coding), HPC-readiness (e.g. portability, scalability, benchmarking), and ease of use. An assessment of the “readiness for experiments and industry” will also be pursued, identifying new problems of experimental and industrial interest where quantum-dynamical effects are relevant, presenting success stories, and – crucially – evaluating critically the gap between available methods and codes and the needs of non-professional users to suggest means to reduce it.
The format of the workshop will conform to the Tentative Timetable included in this proposal. This format is based on positive feedback following the CECAM Quantum Dynamics meetings that took place in Paris (2016) and Lausanne (2017). Ample time for discussions is set aside, in agreement with CECAM and E-CAM recommendations. We will organize the topics into five sessions:
I. Theoretical Foundations of Quantum Dynamics in Molecular and Condensed Phase Systems
II. Real-time Path Integral and Quantum Master Equation Techniques
III. Trajectory-Based Quantum Molecular Dynamics: Methods and Applications
IV. Nuclear Quantum Effects, Path Integral Molecular Dynamics, and Vibrational Spectroscopy
V. Numerically Exact Methods
We will also invite chairpeople that will be asked to actively encourage exchanges and cross-fertilization in the discussion sessions. Speakers and participants will also be asked to highlight formal and algorithmic connections between different methods and to mention, or propose sets of benchmarks to assess relative performances. In this SOA workshop, we have chosen not to allot time for contributed talks. All participants are, however, expected to contribute to the discussions and will be given a chance to present their work at the poster session or, informally, as has become customary in the CECAM environment, during the long coffee breaks.
The connection to E-CAM will be highlighted through a special discussion session (VI: Software development in Quantum Dynamics) and presentation of the most recent software modules developed during the extended software development workshops, which runs in parallel to this workshop series. Experts from E-CAM and from other experiences of systematic software development in the area (e.g. MolSSI, GPU based codes, i-PI) will discuss their experience with the goal to share good practices, identify new synergies, provide all participants with an opportunity to know and contribute (if interested) to community based codes or to initiate new coordinated activities in the area.
 D. Schapers, B. Zhao, U. Manthe, Chemical Physics 509, 37-44, (2018).
 Robert Wodraszka, Tucker Carrington, J. Chem. Phys. 148, 044115, (2018).
 D. E. Makarov, and N. Makri, Chem. Phys. Lett. 221, 482 (1994).
 N. Makri, and D. E. Makarov, J. Chem. Phys. 102, 4600 (1994).
 L.Muhlbacher,andE.Rabani,Phys.Rev.Lett., 100,176403 (2008).
 G. Cohen and E. Rabani, Phys. Rev. B 84, 075150 (2011).
 Y. Tanimura and R. Kubo, J. Phys. Soc. Jpn. 58, 101-114 (1989); Y. Tanimura, J. Chem. Phys., 141, 044114 (2014).
 Abedi, A., Maitra, N. T., and Gross, E. K. U., Phys. Rev. Lett., 105, 123002 (2010).
 H. D. Meyer, U. Manthe, and L. S. Cederbaum, Chem. Phys. Lett. 165, 73 (1990); I. Burghardt, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 111, 2927 (1999); H. Wang and M. Thoss, ibid. 119, 2003 (2003).
 I. Burghardt, K. Giri, and G. A. Worth, J. Chem. Phys. 129, 174104 (2008).
 G. A. Worth. and I. Burghardt, Chem. Phys. Lett. 368, 502 (2003).
 G. Albareda, H. Appel, I. Franco, A. Abedi, Angel Rubio, Phys. Rev. Lett.,113, 083003, (2014).
 R. Kapral and G. Ciccotti, J. Chem. Phys. 110, 8919 (1999); R. Kapral, Annu. Rev. Phys. Chem. 57, 129 (2006).
 S. Bonella and D. F. Coker, J. Chem. Phys. 122, 194102 (2005), P. Huo and D. F. Coker, J. Chem. Phys. 133, 184108 (2011), P. Huo and D. F. Coker, ibid. 137, 22A535 (2012).
 S. K. Min, F. Agostini, and E. K. U. Gross, Phys. Rev. Lett. 115, 073001 (2015).
 J. Beutier, D. Borgis, R. Vuilleumier, and S. Bonella, J. Chem. Phys. 141, 084102 (2014).
 M. Ben-Nun and T. J. Mart ́ınez, J. Chem. Phys. 108, 7244 (1998); M. Ben-Nun, J. Quenneville, and T. J. Mart ́ınez, J. Phys.Chem. A 104, 5161 (2000).
 Tully, J., Faraday Discussions, 110, 407-419 (1998).
 TE Markland, M Ceriotti – Nature Reviews Chemistry, 2018.
 Dammak, H.; Chalopin, Y.; Laroche, M.; Hayoun, M.; Greffet, J. J. Phys. Rev. Lett. 2009, 103, 19060.
 Ceriotti, M.; Bussi, G.; Parrinello, M. Phys. Rev. Lett. 2009, 103, 030603.
 Javier Hernández-Rojas, Florent Calvo, and Eva Gonzalez Noya, J. Chem. Theo. Comp. 2015 11 (3), 861-870.
 N. Ananth, J. Chem. Phys. 139, 124102 (2013); J.O. Richardson and M. Thoss ibid., 139, 031102, 2013.
 S. Nakajima, Prog. Theor. Phys. 20, 948 (1958).
 R. Zwanzig, J. Chem. Phys. 33, 1338 (1960).
 Q. Shi and E. Geva, J. Chem. Phys. 119, 12063 (2003).
 M.-L. Zhang, B. J. Ka and E. Geva, J. Chem. Phys. 125, 044106 (2006).
 A. Kelly and T. E. Markland, J. Chem. Phys. 139, 014104 (2013).
 E. Y. Wilner, H. Wang, M. Thoss, and E. Rabani, Phys. Rev. B 90, 115145 (2014)
 G Albareda, A Kelly, A Rubio, arXiv preprint arXiv:1805.11169 (2018).