Symposia

A Physical Formalisms

Overseeing trustees: Silke Biermann, Lucia Reining

A1 | Density and density-matrix functional theories

The symposium will be a platform for presenting advances in density functional theory, and theories and electronic structure methods based on reduced functions: electron density, pair density, and reduced density matrices. The main focus will be theoretical and methodological advances, including developments on the interface of density-functional and wavefunction theories.

Organizers: Miguel Marques, Katarzyna Pernal
Invited speakers: Roi Baer, Susi Lehtola

A2 | Recent advances in perturbative many-body methods and applications

This symposium explores the latest developments in perturbative many-body electronic structure methods, focusing on innovative techniques and their applications in predicting ground and excited-state properties of complex materials. Topics include high-accuracy and high-efficiency GW-based methods to leverage new exascale computing architectures, exciton dynamics and light-matter interactions, the integration of many-body perturbation theory approaches with quantum chemical methods, and the acceleration of many-body perturbation theory methods via data-driven AI/ML approaches.

Organizers: Fabien Bruneval, Marina Filip, Feliciano Giustino, Patrick Rinke, Sivan Refaely-Abramson
Invited speakers: Timothy Berkelbach, Xavier Blase, Claudia Cardoso, Mauro Del Ben

A3 | Advances and applications of non-perturbative many-body methods

In this symposium we focus on methodological developments in numerical simulations and non-perturbative methods for strongly correlated materials, including applications that exploited and triggered methodological advances. This will include developments in wave function, Greens function, Tensor Networks and renormalization frameworks, including the simulation of correlated materials out of equilibrium.

Organizers: George Booth, Massimo Capone, Michele Casula, Mary Chatzielefheriou, Maria Daghofer
Invited speakers: Anna Galler, Miguel Morales, Jan Tomczak, Tianyu Zhu

A4 | Out of equilibrium – from spectroscopy to warm-dense matter

This symposium will offer an overview of out-of-equilibrium and ultrafast processes from a wide variety of perspectives, including (but not limited to) transport, photochemistry, spectroscopy, attophysics/chemistry, phonon-electron couplings in solids, or warm-dense matter. Through this symposium, we wish to create an opportunity for communities interested in out-of-equilibrium and ultrafast processes to exchange and share knowledge – and challenges – related to these topics thriving thanks to the growing importance of large-scale experimental facilities.

Organizers: Federica Agostini, Sara Bonella, Mads Brandbyge, Basile Curchod, Stefan Kurth, Jan Minar
Invited speakers: Neepa Maitra, Michael Schüler, Vidushi Sharma

A5 | Phonons, electron-phonon coupling and related phenomena

The modeling of phonons and electron-phonon interactions is a central and rapidly developing field in electronic structure theory. Recent breakthroughs in ab-initio techniques and computational resources have driven ground-breaking advances in understanding complex EPC-related phenomena like charge transport, superconductivity, T-dependent optical spectra, ferroelectricity, flexoelectricity, polaron localization, etc. This session will highlight recent advances in the field, including the first applications of high-throughput techniques to the study of phonon-related phenomena.

Organizers: Lilia Boeri, Fabio Caruso, Carla Verdi, Matthieu Verstraete
Invited speakers: Marina Filip, Jae-Mo Lihm, Roxana Margine, Antonio Sanna

A6 | Topological phonons and light-induced phenomena

The discovery of topology in solids has profoundly transformed electronic structure theory, impacting optical/dielectric response, transport, chemistry, and catalysis. Recently vibrations have also been shown to exhibit topology and symmetry protection, exchange angular momentum, and interact with electro-magnetic fields (eventually with finite wavevectors). Symposium A6 spotlights topology and chirality in phonons interacting with electrons, photons, and excitons. Both advances in theory and applications to functional materials will be covered.

Organizers: Lilia Boeri, Fabio Caruso, Carla Verdi, Matthieu Verstraete
Invited speakers: Eric Bousquet, Matteo Calandra, Dominik Juraschek, Jin Zhao

A7 | Recent developments and applications of DFT-based approaches to strong correlation and self-interaction

The most advanced available DFT functionals typically still exhibit significant self-interaction and related errors, particularly in solids and molecules that harbour strong correlation effects. This symposium brings together the latest developments and applications of both closed-form and on-the-fly approaches to tackle the strong correlation and self-interaction problems within DFT, broadly defined. These include, but are not limited to, the many flavours of DFT+U, DFT-SIC, RDMFT, DMET, and ML-based functionals.

Organizers: Gebremedhn Gebreyesus, David O'Regan, Young-Woo Son, Iurii Timrov
Invited speakers: Edward Linscott, Katarzyna Pernal, Wooil Yang

A8 | Advances in quantum Monte Carlo

This symposium aims to update the community on the progress and increased applicability of Quantum Monte Carlo, neural network, and related stochastic electronic structure approaches to solving the many-body Schrodinger equation at benchmark accuracy for realistic materials and molecules. Topics are expected to include new techniques, novel implementations, applications, and subsequent uses of the benchmark data in machine learning.

Organizers: Matthew Foulkes, Paul Kent, Joonho Lee
Invited speakers: Claudia Filippi, Jaron Krogel, David Pfau

A9 | Exciton phenomena (including exciton-phonon coupling) and dynamics in advanced materials

Excitons and their dynamics are key to defining the optoelectronic properties of materials. With advances in theoretical excited state calculations, there's increasing demand for methods to describe excitons in complex and realistic scenarios, such as with disorder, substrates, and at finite temperatures. This symposium will cover recent developments in exciton-phonon coupling, topological and Moiré excitons, magnons, and more, aiming to expand knowledge and drive innovation in optoelectronics, photovoltaics, and beyond.

Organizers: Antonios Alvertis, Aurélie Champagne, Bartomeu Monserrat, Fulvio Paleari
Invited speakers: Enrico Perfetto, Sivan Refaely-Abramson, Andre Schleife

B Algorithms, Software and Data

Overseeing trustees:Arash Mostofi, Stefan Blügel

B1 | Accelerating first-principles calculations across the scales: space, time and accuracy

Multi-scale modelling approaches, where information lies between different levels of resolution, can provide a deeper understanding of material behaviour. The challenge resides in bridging the gap between material properties at different scales, as it necessitates overcoming the limitations of current methodologies. This symposium combines machine learning with atomistic simulations to explore chemical space across long times without losing accuracy. Applications span catalysis, materials characterisation, magnetism, optical properties, and excited states.

Organizers: Francesca Baletto, James Kermode, David O'Regan, Milica Todorovic
Invited speakers: Nongnuch Artrith, Fernanda Duarte, Kim Jelfs, Jutta Rogal, Yong Xu

B2 | Data driven statistics and configuration sampling

This symposium provides an overview of the state of the art in the study of molecules and materials at finite temperature, highlighting the interdisciplinary nature of the sampling problem, combining electronic-structure methods, statistical mechanics and the latest developments in machine learning.

Organizers: Livia Bartók-Partay, Venkat Kapil, Jutta Rogal, Mariana Rossi, Julia Wiktor
Invited speakers: Christoph Dellago, Marylou Gabrié, Atsuto Seko, Véronique Van Speybroeck

B3 | Modern collaborative electronic structure development towards exascale and future hardware paradigms

Building on the great European success in open-source community software in our field, the focus will be on new directions facing the growing complexity of codes and of novel hardware, including recent exascale and future developments. With an aim to optimise preparedness and versatility towards coming hybrid multi-platform and multi-paradigm computing, and emphasis on modular and shared approaches, including complex workflows, and challenges in building and validation.

Organizers: Emilio Artacho, Volker Blum, Michael Herbst, Layla Martin-Samos, Matic Poberznik
Invited speakers: Jennifer Coulter, Pietro Delugas, Giovanni Pizzi, Elisa Rebolini, Atsushi Togo

B4 | High-throughput workflows and data analytics

This symposium will explore the present and future challenges in high-throughput workflows and data analytics, including computational materials discovery, database mining, data ontologies, data infrastructure, and the implementation of FAIR (Findable, Accessible, Interoperable, Reusable) data principles, to boost efficiency and drive innovation in material science research.

Organizers: Silvana Botti, Thierry Deutsch, Fadwa El Mellouhi, Luca Ghiringhelli, Ivor Loncaric
Invited speakers: Rickard Armiento, Jonathan Schmidt, Milica Todorovic

B5 | Emerging artificial intelligence methods for computational materials discovery

This session explores how machine learning methods have extended first-principles simulations to larger scales and more complex problems. It showcases applications like ML potentials for thermodynamics, ML models for electronic structure calculations, ML-driven collective variables to accelerate sampling in complex systems, generative models for discovering new materials, and combining theoretical and experimental data to improve simulation accuracy.

Organizers: Nongnuch Artrith, Michele Ceriotti, Cecilia Clementi, Volker Deringer
Invited speakers: Bingqing Cheng, Ekin Dogus Cubuk, Frank Noé, Cameron Owen, Julia Westermayr

B6 | Advanced many-body approaches to electronic structure: large-scale computations and low-scaling methods

This symposium focuses on the efficiency and low-scaling approaches in quantum chemistry and solid-state theory. It addresses the need for improved algorithms to reduce computational complexity with increasing system size. The symposium provides a platform for discussing more efficient and accurate computational methods in research and applications. Experts will present advances in electronic structure calculations, techniques for large-scale systems, and practical applications of low-scaling methods in materials science.

Organizers: Dorothea Golze, Frank Ortmann
Invited speakers: Ivan Duchemin, Giulia Galli, Jan Wilhelm

B7 | Sharing software development practices across communities [Joint with CECAM]

The rapid evolution of hardware (classical and quantum) and the ever-growing complexity of software is posing similar challenges to computational scientists across all scientific fields in materials and molecular modelling. New ideas and practices for software development are arising in our community and in those beyond electronic structure. The aim of this symposium is cross-fertilisation: learning from each other, communicating, and spotting opportunities for joining efforts.

Organizers: Emilio Artacho, Volker Blum, Sara Bonella, Michael Herbst, Layla Martin-Samos, Matic Poberznik
Invited speakers: Lori Burns, Christian Holm, Mitchell Wood

B8 | Electronic-structure simulations for large-scale facilities

Large-scale experimental facilities empower discovery and innovation in many fields, from condensed matter physics to life sciences. Considering the massive expansion driven by next-generation instruments, and that investments to operate a facility reach a fraction of 1B euros/year, it becomes compelling to leverage and advance simulations to interpret results, to direct future experiments, and optimize on-the-fly running ones. This symposium will explore theoretical models, software developments, algorithmic advances, and synergies with data and computing, in support of this effort.

Organizers: Nicola Marzari, Barbara Montanari, David Prendergast
Invited speakers: Antonio Picon, Samuel Poncé, Nina Rohringer, John Vinson

B9 | Quantum computing and other newly emerging technologies

The rapid evolution of hardware architectures and computing paradigms for high-performance computing presents both challenges and opportunities. This symposium aims to enable researchers to critically assess the prospects of the current noisy intermediate-scale era for quantum computing, discuss algorithms and implementations on quantum computers or their simulators and hybrid systems, and identify future barriers and opportunities for the resilience and scale levels of quantum computing and other emerging technologies.

Organizers: Martin Friak, Richard Hennig
Invited speakers: Marco Govoni, Zoë Holmes

C Applications to Real Materials and Materials Design

Overseeing trustees:Martin Friak, Elisa Molinari

C1 | Ab initio and artificial intelligence-driven design of structural materials

The symposium will explore recent advances in using machine learning (ML) and artificial intelligence (AI) with electronic structure methods to design structural materials. For structural properties the microstructure is critical and ML and AI methods can bring these properties within reach of methods with ab initio-level accuracy. Attendees will discuss innovative strategies and success stories, highlighting how these technologies enhance material design.

Organizers: Björn Alling, Chu-Chun Fu, Richard Hennig, Jörg Neugebauer, Marcel Sluiter
Invited speakers: Ralf Drautz, Blazej Grabowski, Rebecca Lindsey, Shigenobu Ogata

C2 | First principles modelling of interfaces for energy storage and conversion

Microscopic understanding the atomic structure and properties of interfaces (including surfaces, grain boundaries and heterointerfaces) is critical for the efficient operation of devices for energy storage and conversion. In this symposium we bring together experts in modelling of interfaces relevant to applications such as photovoltaics, batteries and catalysis to discuss the progress in the field and outline the challenges.

Organizers: Cristiana Di Valentin, Seán R. Kavanagh, Arkady Krasheninnikov, Li-Min Liu, Keith McKenna, Ambroise van Roekeghem, Tejs Vegge
Invited speakers: Filippo De Angelis, Liangzhi Kou, Núria López

C3 | Ab-initio exploration of quantum materials driven by correlations, topology, spin or orbitals

This symposium serves as a platform for exchange and discussion on recent advancements in understanding quantum materials through first-principles approaches. The focus is on recent methodological developments as well as pivotal themes addressing fundamental and intriguing recently unveiled electronic, magnetic, and topological properties of materials.

Organizers: Claude Ederer, Samir Lounis, Silvia Picozzi, Zeila Zanolli
Invited speakers: Ryotaro Arita, Antia Botana, Tatiana Rappoport, Balazs Ujfalussy

C4 | Catalysis, electrochemistry, surfaces and interfaces

This symposium provides a comprehensive discussion forum for all topics related to surfaces and interfaces, with a focus on catalysis and electrochemistrsy. Of particular interest are timely questions such as going beyond simulations at idealised surfaces, transferring energetics and kinetic barriers and to macroscopic reaction rates, or what good (experimental) tests where are to decide right from wrong, or better and worse theoretical results.

Organizers: Clotilde Cucinotta, Axel Gross, Oliver Hofmann, Karoliina Honkala, Nicolas Hörmann, Aloysius Soon
Invited speakers: Jun Cheng, Prasenjit Ghosh, Georg Kastlunger, Deyu Lu, Carine Michel, Kathleen Schwarz

C5 | Materials for information and communication

The symposium focuses on methodological implementations and applications of computational methods in solid state physics that provides novel functionalities for groundbreaking applications in information and communication. The symposium covers a wide range of topics including the simulation of electronics circuits from three- and two-dimensional materials, spintronics and orbitronics for dense storage of information as well as quantum information processing from defects in semiconductors and wide band gap materials as well as molecular or atomic species for quantum information and communication.

Organizers: Adam Gali, Mathieu Luisier, Philipp Rüssmann
Invited speakers: Michel Bockstedte, Yuan Ping, William Vandenberghe

C6 | Nanoscale materials (2D, 1D, 0D) and related phenomena

The symposium will explore theoretical and computational studies of various nanostructures, including van der Waals heterostructures, ribbons, nanotubes, and nanoparticles. Topics will cover electrical, optical and magnetic properties, focusing on catalysis, electronic transport, ferroelectricity. Recent advances in the modeling and simulation of nanomaterials of different dimensionality will be discussed, highlighting their potential applications in electronics, energy, and sensing technologies.

Organizers: Claudio Attaccalite, Daniel Bennett, Arantzazu Garcia-Lekue, Thomas Olsen, Pablo Ordejon, Maurizia Palummo, Ludger Witz
Invited speakers: Cristiana Di Valentin, Thibault Sohier, Kristian Thygesen, Hongjun Xiang

C7 | Molecules, macromolecules and biomolecules

The complexity of biomolecular and soft matter systems requires a plethora of computational approaches. While quantum mechanics is mandatory to describe electronic processes, the description of the dynamical coupling with the environment is addressed with multiscale schemes and, increasingly, artificial intelligence. This symposium focusses on the latest methodological advances, challenges, and opportunities in modeling molecular systems. It also includes applications, e.g. to catalytic processes, photoactive phenomena and molecular materials design.

Organizers: Mercedes Alfonso Prieto, Samuele Giannini, Olga Lopez Acevedo, Carla Molteni, Carme Rovira, Laura Zanetti Polzi
Invited speakers: Rachel Crespo-Otero, Isabella Daidone, Gabriele D'Avino, Ulrich Kleinekathöfer

C8 | Altermagnetism, antiferromagnetic spintronics and complex magnetism

Recently, magnetically ordered materials without net magnetization have emerged as promising candidates for various applications and new types of quantum phases. This symposium invites contributions on all aspects of such materials involving standard antiferromagnets, altermagnets, as well as systems exhibiting more complex noncollinear order potentially described by local or cluster multipoles.

Organizers: Ryotaro Arita, Claude Ederer, Samir Lounis, Silvia Picozzi, Zeila Zanolli
Invited speakers: Sayantika Bhowal, Tomas Jungwirth, Jan Kunes

C9 | Harnessing first-principles to understand and design functional materials

First-principles methods are widely used to characterized functional materials and to better understand the underlying phenomena, which in turn permits one to direct design and optimization. This symposium provides a forum to discuss the many functional materials and related phenomena including, but not limited to, ferroelectrics, multiferroics, flexoelectrics, carrier mobility and localization.

Organizers: Cyrus Dreyer, Sinead Griffin, Michele Kotiuga
Invited speakers: Alex Ganose, Massimiliano Stengel, Carla Verdi, Julia Wiktor

C10 | The electronic structure of 2D moiré materials

The field of moiré materials has rapidly transformed, driven by groundbreaking discoveries in twisted bilayer graphene, transition metal dichalcogenides, and other layered materials. This symposium will address the latest advancements and challenges in the theory and modelling of moiré systems, focusing on the unique electronic and optical properties that emerge from the interplay of moiré superlattice structure, controllable interactions and topology.

Organizers: Nicholas Hine, Roser Valenti, Tim Wehling
Invited speakers: Erez Berg, Allan MacDonald, Raquel Queiroz, Mathias Scheurer

D Wider Engagement

Overseeing trustee:Peter Haynes

D1 | Ethics and social responsibility

Scientific work impacts society, and scientists are therefore faced with responsibilities. As computational materials scientists, we may also deal with issues related to expanding computational facilities, links with industry, or international projects in a world full of tensions, raising questions like funding sources, energy consumption, environmental repercussions, equity and inclusivity, or public engagement. The invited talks and the panel discussion in this symposium aim at kickstarting a collective reflection about some of these challenges.

Organizers: Rose Cersonsky, Fadwa El Mellouhi, Matteo Gatti, Luca Ghiringhelli, Giovanni Onida, Fulvio Paleari, Samuel Poncé, Lucia Reining
Invited speakers: Livia Bartok-Partay, Valentino Bellini, Paolo Cotta-Ramusino, Eberhard Gross

D2 | Early career researchers panel, Q&A and reception

Organizers: Rina Ibragimova, Michele Kotiuga, Joe Prentice, Valerio Vitale

D3 | Electronic structure calculations and molecular modeling in industry

This symposium aims to inform researchers and method developers in academia and industry about the application of electronic structure, molecular modeling, and emerging AI/ML-based methods in industrially relevant applications. The focus will be on novel developments in areas such as catalyst, polymer, glass, and semiconductor research. Attendees will explore the challenges and problems faced in these fields and discuss the latest advancements. The event will emphasize fostering knowledge transfer and enhancing collaboration between academia and industry to promote the development and utilization of cutting-edge methods.

Organizers: Sandip De, Antoine Emery, Volker Eyert, José Gamez, Jan Hamaekers, Emine Kucukbenli, Nicola Molinari, Derek Stewart, Michiel van Setten
Invited speakers: Sergiu Clima, Rianne van den Berg

D4 | Training methodologies in electronic structure: best practices and future directions

This symposium explores best practices in training and education within our community, connecting training needs with effective methods. Covering topics from operating scientific codes to understanding the underlying physics, we showcase diverse approaches such as hackathons, structured courses, and hands-on workshops. Through talks and discussions, we aim to inspire future trainers, address challenges, and shape the evolution of education in computational science, with outcomes contributing to future training strategies within the Psi-k community and beyond.

Organizers: Stefaan Cottenier, Myrta Grüning, Rita Jolayemi Omamuyovwi, Francesco Sottile, Iurii Timrov, Daniele Varsano
Invited speakers: Sara Bonella, Garu Gebreyesus, Ashley McDonald

D5 | The policy and funding landscape for theory, simulations, and modeling

Connecting with decision-makers is critical to consolidate and enhance the standing of theory, simulation, and modeling in our policy and funding landscape, to maximize current opportunities, and to steer strategic actions. To increase our visibility and impact, we dedicate this symposium to four key areas: research funding, access to computational resources, outreach to emerging communities, and engaging and advising policymakers.

Organizers: Sara Bonella, Gerhard Goldbeck, Nicola Marzari, Nicola Spaldin
Invited speakers: Paolo Bondavalli, Luigi Del Debbio, Sandro Scandolo, Nicola Spaldin

D6 | Volker Heine early career investigator (VHECI) award symposium

The Psi-k Volker Heine Early Career Investigator (VHECI) Award recognizes individuals for their outstanding contribution to computational science in the areas covered by the Psi-k mission statement. This symposium will feature talks by the finalists.

Organizers: Lilia Boeri, Michele Ceriotti, Nicola Marzari, Mike Payne, Nicola Spaldin

D7 | Collaborating early career investigators (CECI) award symposium

The Psi-k Collaborating Early-Career Investigators (CECI) Award recognizes exemplary scientific achievements realized in, and thanks to, the essential collaboration of a team of two or more early-career investigators in the areas covered by the Psi-k mission statement. The award has been established to emphasize the crucial role that collaboration plays in science, and well beyond. Indeed, while progress needs individual creativity, it is equally based on discussions, the exchange of information and ideas, and cooperation. This symposium will feature talks by the finalists.

Organizers: Matteo Calandra, Claudia Draxl, James Kermode, Neepa Maitra, Lucia Reining, Milica Todorovic

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