CECAM

Recent developments in quantum dynamics, an E-CAM state-of-the-art workshop

Location : CECAM-FR-RA
June 17, 2019 – June 21, 2019

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 (see section 1.3). 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.

References

[1] D. Schapers, B. Zhao, U. Manthe, Chemical Physics 509, 37-44, (2018).
[2] Robert Wodraszka, Tucker Carrington, J. Chem. Phys. 148, 044115, (2018).
[3]  D. E. Makarov, and N. Makri, Chem. Phys. Lett. 221, 482 (1994).
[4]  N. Makri, and D. E. Makarov, J. Chem. Phys. 102, 4600 (1994).
[5] L.Muhlbacher,andE.Rabani,Phys.Rev.Lett., 100,176403 (2008).
[6]  G. Cohen and E. Rabani, Phys. Rev. B 84, 075150 (2011).
[7] Y. Tanimura and R. Kubo, J. Phys. Soc. Jpn. 58, 101-114 (1989); Y. Tanimura, J. Chem. Phys., 141, 044114 (2014).
[8] Abedi, A., Maitra, N. T., and Gross, E. K. U., Phys. Rev. Lett., 105, 123002 (2010). 
[9]  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).
[10]  I. Burghardt, K. Giri, and G. A. Worth, J. Chem. Phys. 129, 174104 (2008).
[11]  G. A. Worth. and I. Burghardt, Chem. Phys. Lett. 368, 502 (2003).
[12] G. Albareda, H. Appel, I. Franco, A. Abedi, Angel Rubio, Phys. Rev. Lett.,113, 083003, (2014).
[13]  R. Kapral and G. Ciccotti, J. Chem. Phys. 110, 8919 (1999); R. Kapral, Annu. Rev. Phys. Chem. 57, 129 (2006).
[14] 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).
[15]  S. K. Min, F. Agostini, and E. K. U. Gross, Phys. Rev. Lett. 115, 073001 (2015).
[16] J. Beutier, D. Borgis, R. Vuilleumier, and S. Bonella, J. Chem. Phys. 141, 084102 (2014). 
[17] 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). 
[18] Tully, J., Faraday Discussions, 110, 407-419 (1998). 
[19] TE Markland, M Ceriotti – Nature Reviews Chemistry, 2018. 
[20] Dammak, H.; Chalopin, Y.; Laroche, M.; Hayoun, M.; Greffet, J. J. Phys. Rev. Lett. 2009, 103, 19060.
[21] Ceriotti, M.; Bussi, G.; Parrinello, M. Phys. Rev. Lett. 2009, 103, 030603. 
[22] Javier Hernández-Rojas, Florent Calvo, and Eva Gonzalez Noya, J. Chem. Theo. Comp. 2015 11 (3), 861-870. 
[23]  N. Ananth, J. Chem. Phys. 139, 124102 (2013); J.O. Richardson and M. Thoss ibid., 139, 031102, 2013. 
[24]  S. Nakajima, Prog. Theor. Phys. 20, 948 (1958). 
[25]  R. Zwanzig, J. Chem. Phys. 33, 1338 (1960). 
[26]  Q. Shi and E. Geva, J. Chem. Phys. 119, 12063 (2003). 
[27]  M.-L. Zhang, B. J. Ka and E. Geva, J. Chem. Phys. 125, 044106 (2006). 
[28]  A. Kelly and T. E. Markland, J. Chem. Phys. 139, 014104 (2013). 
[29]  E. Y. Wilner, H. Wang, M. Thoss, and E. Rabani, Phys. Rev. B 90, 115145 (2014) 
[30] G Albareda, A Kelly, A Rubio, arXiv preprint arXiv:1805.11169 (2018).

Australia
 
Peng Gao
 
Canada
 
Tucker Carrington
Aaron Kelly
 
France
 
Federica Agostini
Florent Calvo
Cyril Falvo
Simon Huppert
Ari Paavo Seitsonen
David Swenson
Thomas Ple
 
Germany
 
Kevin Lively
Mariana Rossi
Guillermo Albareda
Manthe Uwe
 
Italy
 
Michele Ceotto
 
Switzerland
 
Sara Bonella
Jeremy Richardson
 
United Kingdom
 
Stuart Althorpe
Basile Curchod
Arend G. Dijkstra
Dmitry Makhov

USA

Eitan Geva
Nancy Makri

Monday 17th June
10:00 – 14:00 Welcome and Registration, with coffee served at 10:00 and lunch at 12:30
14:00 – 15:15 TBA
Hardy Gross, Max Planck Institute, Halle, Germany
15:15 – 15:30 Coffee break
15:30 – 16:45 Real-time dynamics from imaginary-time path-integrals: theory and practice
Stuart Althorpe, University of Cambridge, United Kingdom
16:45 – 18:00 Modular Quantum and Rigorous Quantum-Classical Real-Time Path Integral
Methods
Nancy Makri, University of Illinois, Urbana, USA

Tuesday 18th June
9:00 – 10:15 Semiclassical molecular dynamics for spectroscopic calculations of high
dimensional and condensed phase molecular systems
Michele Ceotto, Università degli Studi di Milano, Italy
10:15 – 10:30 Coffee break
10:30 – 11:45 Nuclear quantum effects in weakly bonded systems
Mariana Rossi, Fritz Haber Institute, Berlin, Germany
11:45– 13:30 Lunch break
13:30 – 14:45 Simulating Thermal and Quantum Fluctuations in Materials and Molecules
Michele Ceriotti, EPFL, Lausanne, Switzerland
14:45 – 15:00 Coffee break
15:00 – 16:15 An implementation of phase-integration method (PIM) for quasi-classical
evaluation of infra-red spectrum
Ari Seitsonen, Ecole Normale Supérieure, Paris, France
16:30 – 17:30 Round table discussion
20:00 – Conference dinner at Brasserie Georges

Wednesday 19th June
10:00 – 11:15 The fluctuation-dissipation theorem as a diagnosis and cure for zero-point
energy leakage
Simon Huppert, Sorbonne Université, Paris, France
11:15 – 11:30 Coffee break
11:30 – 12:45 Trajectory-Based Approaches for Quantum Statistics and Quantum
Dynamics for Nonadiabatic Systems
Jian Liu, Peking University, China
12:45 – 14:30 Lunch break
14:30 – 15:45 Quasi-classical mapping hamiltonian methods for simulating nonadiabatic
molecular dynamics
Eitan Geva, University of Michigan, Ann Harbor, USA
15:45 – 16:00 Coffee break
16:00 – 17:15 Shining light on large molecular complexes
Arend Dijkstra, University of Leeds, United Kingdom

Thursday 20th June
09:30 – 10:45 In silico photochemistry using ab initio nonadiabatic molecular dynamics
Basile Curchod, Durham University, United Kingdom
10:45 – 11:00 Coffee break
11:00 – 12:15 Dynamics of electrons and nuclei in molecules: Beyond the BornOppenheimer approximation
Federica Agostini, University Paris-Sud, Orsay, France
12:15 – 14:00 Lunch break
14:00 – 15:15 Improved nonadiabatic mapping approaches
Jeremy Richardson, ETH Zurich, Switzerland
15:15 – 15:30 Coffee break
15:30 – 16:45 Nonadiabatic quantum dynamics without potential energy surfaces
Guillermo Albareda, Max Planck Institute, Hamburg, Germany

Friday 21th June
09:00 – 10:15 Solving the Schroedinger equation without the variational method: no
integrals
Tucker Carrington, Queen’s University, Kingston, Canada
10:15 – 11:30 Quantum dynamics of distinguishable and indistinguishable particles: the
multi-configurational time-dependent Hartree approach
Uwe Manthe, University of Bielefeld, Germany
11:30 – 11:45 Coffee break
11:45 – 13:00 Generalised Coherent States for nonadiabatic dynamics
Dmitry Shalashilin, University of Leeds, United Kingdom
13:00 – 13:30 Concluding remarks

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To submit an abstract please click here