Laboratoire de Physique Théorique
Toulouse - UMR 5152

Aim and objectives

Following the tradition of the previous successful meetings that have started in 2009, the Theory Days workshop aims at stimulating constructive discussions, collaborations, and knowledge exchange among a selected group of theoreticians. This year, the fifteenth edition will be dedicated to Advances in Stochastic and Dissipative Effects in real-time dynamics and in ferminionic systems

The typical physical situations we aim at describing concern in particular the irradiation of clusters and molecules by extreme light. By extreme light, we mean in particular high intensity lasers for which energy deposit is known to be especially important. But other "extreme" light sources such as FEL or attosecond lasers certainly also constitute highly interesting cases to explore. Real-time dynamics simulation is a valuable resource to the chemical and physical communities, since it allows for direct mimicking of numerous time-domain experiments and provides a detailed atomistic description of chemical and physical processes and interactions. However, to make the simulation feasible one has to recur to some approximations, on which the accuracy of the results rely. We will focus on how to reproduce realistic situations such as photodissociation or multi-ionization within state-of-the-art methodologies such as Time-Dependent Density-Functional Theory (TDDFT). Attention will be paid to the failures of the current approximations and on how to improve. Approaches beyond TDDFT, such as Time-Dependent Density Matrix, stochastic TDDFT, Trajectory Surface Hopping, Exact factorization and Open Quantum System methods will be also discussed.

We plan to gather people from various groups working in this domain, mostly in western Europe. The workshop is intended to be a working forum, thus rather informal. The format will consist in a series of long detailed talks, typically 1 hour (40 mn talk + 10 mn for questions) focusing in particular on ongoing problems and open issues. We thus urge participants to prepare their talks in this spirit. Ultimately a most efficient organization would consist in having a limited number of talks per representative group in order to avoid doublings.

Scientific program

The meeting will take place from Wednesday November 29th to Friday December 1st, mostly in person, in the seminar room of the 3R1 building, 3rd floor (see map below).

Wed Nov 29th 2023

• 14:00 : Klavs Hansen (Center for Joint Quantum Studies, Tianjin University, China), "How do photons ionize"

• 15:00 : Etienne Mangaud, (Laboratoire de Modélisation et Simulations Multi-Échelles, Marne-la-Vallée, France), "Hierarchical equations of motion (HEOM) : Formalism and applications"

• 16:00 : Paul-Gerhard Reinhard (Institute for Theoretical Physics, University Erlangen, Germany), "Stochastic TDLDA revisited"

Thu Nov 30th 2023

• 09:00 : Beata Ziaja-Motyka (CFEL-DESY Theory Division, DESY, Hamburg, Germany), "Application of Boltzmann kinetic equations to model X-ray-created warm dense matter and plasma"

• 10:00 : Elias Pescoller (Institute of Theoretical Physics, Technical University of Wien, Austria), "Tackling time-dependent quantum many-body systems with the TD2RDM method"

• 11:00 : Guillaume Scamps (Laboratoire des 2 Infinis, University Paul Sabatier, Toulouse, France), "Exploring Dissipation and Quantal Phenomena in Nuclear Fission"

• 14:00 : Dale Hugues (Centre for Quantum Materials and Technologies, Queen’s University of Belfast, UK), "On the emergence of dipole instabilities in excited molecules"

• 15:00 : Francesco Talotta (Laboratoire de Chimie et Physique Théoriques, Université de Lorraine, Nancy, France), "How to treat the radiationless transitions with the Exact Factorization"

Fri Dec 1st 2023

• 09:00 : Anne Herzig (Rostock, Germany), "Single-cycle strong-field ionization of metal nanotips"

• 10:00 : Aurélien de la Lande (Institut de Chimie Physique, Université Paris-Saclay, Orsay, France), "Toward the inclusion of energy dissipation during electronic propagation with the local basis set code deMon2k"

• 11:00 : Jordan Héraud (Epsyl-Ancel company, Labège, France), "Porting codes to GPUs : a feedback on a programming experience to accelerate QDD with cuda"

• 12:00 : Concluding remarks

Practical aspects

Lunches The lunches will take place at the Esplanade restaurant on the campus, see map below where the indications from the workshop venue or from the Metro Station Université Paul Sabatier are indicated.

Be cautious : google map shows the restaurant at a wrong location.

Dinners The two dinners will take place at the restaurant "La Gourmandine", 62 rue de Metz, downtown, near the metro Station "François Verdier", see map below.

Be careful : there is another restautant La Gourmandine near the Victor Hugo square. Don’t go there !

Access to Toulouse

Airports

Toulouse airport is connected to major west European airports and hubs (Paris Orly and Roissy Charles de Gaulle, Munich, Frankfurt, London, Amsterdam) with regular connections by Air France/KLM, Lufthansa, British Airways for the major companies and also with connections by (Low Cost) Easy Jet. Plane provides by far the simplest access to Toulouse with reasonable fees for sufficiently early booking.

There is a shuttle to downtown (first stop at Compans Caffarelli, on line B of metro) every 20 mn (cost is 8 euros for a one-way combined shuttle/metro ticket, no special fare for a return trip). As soon as one catches the shuttle, it takes about half an hour to get to the University, thanks to the connection with line B at Compans Caffarelli station (direction "Ramonville-Saint-Agne", get off at station Université Paul Sabatier).

Train

Central station is Toulouse Matabiau connected to line A of the metro and is connected to major French cities. To go to the university, take metro line A towards Basso Cambo, get off at Jean Jaurès (1 stop from Marengo-SNCF station), change to metro line B towards Ramonville-Saint-Agne and get off at Université Paul Sabatier. It takes about 20-25 minutes.

Directions to the meeting venue

The meeting will take place in the seminar room of the 3R1 building, third floor, in the Laboratoire de Physique Théorique.

To reach the venue, follow the instructions below :

• Take metro line B, direction Ramonville Saint-Agne
• Get off at "Universite Paul Sabatier"
• Exit towards the university
• Follow the indications of the map below.