Psi-k conference

Plenary speakers

• Gábor Csányi, University of Cambridge, UK
• Feliciano Giustino, University of Texas at Austin, USA
• Francesco Mauri, University of Rome Sapienza, Italy
• Angelos Michaelides, University of Cambridge, UK
• Lucia Reining, Ecole Polytechnique, France
• Nicola Spaldin, ETH Zurich, Switzerland

Symposia

A | Physical Formalisms

• Density and density-matrix functional theories
• Novel theoretical and computational developments in diagrammatic many-body theory
• Strong correlations beyond local approximations
• Open quantum systems and non-adiabatic dynamics
• Emerging aspects of electron-phonon interactions
• Strongly correlated materials
• Exciting core electrons
• New developments in quantum Monte Carlo simulation
• Frontiers of DFT and beyond
• Extreme non-linear optics
• Excitons in complex materials
• Non-equilibrium physics
• New developments in first-principles calculations of charge and heat transport

B | Algorithms, Software and Data

• Recent progress in reduced scaling methods: from quantum chemistry and DFT to second-principles
• Statistics and configuration sampling
• Electrified solid-liquid interfaces
• Software engineering: libraries for electronic structure applications
• Machine-learned surrogate models: the quest for ab initio accuracy at a fraction of the cost
• Machine learning for many-body quantum physics
• Structure searching and crystal structure prediction
• Materials discovery by high-throughput screening and artificial intelligence
• Emerging and future computing
• Current and future challenges associated with data infrastructure and reproducibility

C | Applications to Real Materials and Materials Design

• Ab initio guided design of structural materials
• Functional materials and devices
• Magnetism and spintronics
• Surfaces and interfaces at realistic conditions
• New physics in 2D materials and van der Waals multilayers
• Molecules, macromolecules and biomolecules: challenges and new opportunities for electronic structure methods
• Twisted bilayer materials
• Topological properties in real and momentum space
• Strong spin-orbit and magnetic systems
• Materials for energy
• Polaron and excitons: fundamentals of charge trapping and its impact in applications
• Electronic structure calculations and molecular modeling in industry
• Interfacial water: structures and dynamics

D | Simulations across Domains (joint with CECAM)

• Materials modeling beyond electronic structure
• Broadening the picture