SCHEDULE

Below is an overview schedule. Details of each symposium and the invited speakers can be consulted here.

Monday, August 22

11:45 Registration desk opens

14:00–14:15 Welcome

14:15–15:00 Plenary 1: Lucia Reining

15:15–19:00 Symposia:

  • A1 [1st part] Density and density-matrix functional theories
  • A8 New developments in quantum Monte Carlo simulation
  • B2 [1st part] Statistics and configuration sampling
  • B8 [1st part] Materials discovery by high-throughput screening and artificial intelligence
  • C6 Molecules, macromolecules and biomolecules: challenges and new opportunities for electronic structure methods
  • C7 Twisted bilayer materials
19:15 Early career researchers event (expand for details)
The new ‘Psi-k Early Career Researchers’ working group will host a careers and social event for early-career researchers, including a discussion session with a panel of academics at a variety of career stages, followed by an informal drinks reception.The aim of this event is to give early career researchers – defined as those with a PhD working in academia without a permanent position – the chance to learn more about the panelists’ experience of obtaining their academic positions and funding within the field of ab initio electronic structure, to discuss the challenges of this process, and to meet and talk with peers from across the community.The event will start at 19:15, with the panel session running for approximately 45 minutes, followed by drinks and canapes.

Tuesday, August 23

09:00–09:45 Plenary 2: Nicola Spaldin

10:00–13:15 Symposia:

  • A1 [2nd part] Density and density-matrix functional theories
  • A2 [1st part] Novel theoretical and computational developments in diagrammatic many-body theory
  • A7 Exciting core electrons
  • B1 Recent progress in reduced scaling methods: from quantum chemistry and DFT to second-principles
  • B2 [2nd part] Statistics and configuration sampling
  • B7 Structure searching and crystal structure prediction
  • C2 [1st part] Functional materials and devices
  • C5 [1st part] New physics in 2D materials and van der Waals multilayers
  • C13 Interfacial water: structures and dynamics

13:15–14:15 Lunch and poster session 1
Posters for symposia A1 A4 A7 A8 A9 B1 B2 B7 B8 C2 C6 C7 C9 C13

14:15–18:00 Symposia:

  • A4 Open quantum systems and non-adiabatic dynamics
  • A5 Emerging aspects of electron-phonon interactions
  • A9 Frontiers of DFT and beyond
  • B6 Machine learning for many-body quantum physics
  • B8 [2nd part] Materials discovery by high-throughput screening and artificial intelligence
  • C2 [2nd part] Functional materials and devices
  • C9 Strong spin-orbit and magnetic systems

18:15–19:00 Plenary 3: Feliciano Giustino

Wednesday, August 24

09:00–09:45 Plenary 4: Francesco Mauri

10:00–13:30 Symposia:

  • A2 [2nd part] Novel theoretical and computational developments in diagrammatic many body theory
  • A3 Strong correlations beyond local approximations
  • B3 Electrified solid-liquid interfaces
  • B9 Emerging and future computing
  • C4 [1st part] Surfaces and interfaces at realistic conditions
  • C8 [1st part] Topological properties in real and momentum space
  • C10 [1st part] Materials for energy
  • C12 Electronic structure calculations and molecular modeling in industry

13:30–14:15 Lunch and poster session 2
Posters for symposia A2 A3 A5 A10 B3 B4 B6 B9 C3 C4 C5 C12

14:15–18:00 Symposia:

  • A10 Extreme non-linear optics
  • A13 [1st part] New developments in first principles calculations of charge and heat transport
  • B4 Software engineering: libraries for electronic structure applications
  • B5 [1st part] Machine-learned surrogate models: the quest for ab initio accuracy at a fraction of the cost
  • C4 [2nd part] Surfaces and interfaces at realistic conditions
  • C5 [2nd part] New physics in 2D materials and van der Waals multilayers
  • C10 [2nd part] Materials for energy

18:15 MAD gala event
Separate registration required, details here

Thursday, August 25

09:00–09:45 Plenary 5: Angelos Michaelides

10:00–13:30 Symposia:

  • A11 Excitons in complex materials
  • A13 [2nd part] New developments in first principles calculations of charge and heat transport
  • B10 Current and future challenges associated with data infrastructure and reproducibility
  • C1 Ab initio guided design of structural materials
  • C3 [1st part] Magnetism and spintronics
  • C8 [2nd part] Topological properties in real and momentum space
  • D1 Simulations across domains: materials modeling beyond electronic structure

13:30–14:15 Lunch and poster session 3
Posters for symposia A6 A11 A12 A13 B5 B10 C1 C8 C10 C11

14:15–17:45 Symposia:

  • A6 Strongly correlated materials
  • A12 Non-equilibrium physics
  • B5 [2nd part] Machine-learned surrogate models: the quest for ab initio accuracy at a fraction of the cost
  • C3 [2nd part] Magnetism and spintronics
  • C11 Polarons and excitons: fundamentals of charge trapping and its impact in applications
  • D2 Simulations across domains: broadening the picture

18:00–18:45 Plenary 6: Gábor Csányi

18:45–19:00 Closing