A Physical Formalisms
A1 | Density and density-matrix functional theoriesThis symposium will orbit about recent advances in both density-functional theory, and its cousin density-matrix functional theory. The main focus will be theoretical and methodological advances, including among other developments of new functionals, extensions of the theory, benchmarks, validations, etc.
Invited speakers: Kieron Burke, Paola Gori-Giorgi, Jianwei Sun, Alexandre Tkatchenko
A2 | Novel theoretical and computational developments in diagrammatic many-body theoryThe symposium focuses on methodological developments for calculating observables from diagrammatic theories in order to gain access to new properties, physical observables, and/or new materials. Target observables comprise ground state properties and static as well as time-resolved excitation spectra. Of particular interest are fundamental theory developments, well-founded new approximations, intelligent low-scaling algorithms, stochastic approaches, embedding techniques, or combinations of approaches from many-body theory, density functional theory and quantum chemistry.
Invited speakers: Timothy Berkelbach, Andrea Ferretti, Andreas Grüneis, Vojtech Vlcek, Weitao Yang, Dominika Zgid
A3 | Strong correlations beyond local approximationsIn this session, we focus on methodological developments in numerical simulations of strongly correlated materials. This will include developments in wave function, Greens function, and renormalization group approaches, including the latest stochastic and deterministic methods for the simulation of extended systems both in and out of equilibrium.
Invited speakers: Alexander Lichtenstein, Alessandro Toschi, Shiwei Zhang
A4 | Open quantum systems and non-adiabatic dynamicsThis symposium intends to provide an interdisciplinary perspective in the diverse area of non-equilibrium phenomena in quantum dynamics. We welcome contributions to bring together and promote exchange of theoretical and computational strategies between researchers studying a variety of topics ranging from the ultrafast dynamics of molecules following electronic excitation to electronic systems interacting with an external bath (e.g., nuclear degrees of freedom, photons, phonons etc.) or electronic transport.
Invited speakers: Federica Agostini, Nicolas Lorente, Michael Thoss
A5 | Emerging aspects of electron-phonon interactionsThe interaction between electrons and lattice vibrations is central to a variety of phenomena, from electrical and thermal transport, to phase transitions and superconductivity. The field is currently booming thanks to experimental discoveries, e.g. high-pressure hydride superconductivity or non-linear phononics, and new ab-initio methodologies to treat temperature-dependent phenomena and non-adiabatic lattice effects. This symposium will showcase developments of ab-initio methods and their applications.
Invited speakers: Fabio Caruso, Xavier Gonze, Vidvuds Ozolins, Ivana Savic
A6 | Strongly correlated materialsIn this symposium, we will focus on advances in numerical simulations of strongly correlated materials such as nickelates, iron-based superconductors, ruthenates or correlated topological materials as well as on description of various spectroscopies on a material specific level.
Invited speakers: Silke Biermann, Xi Dai, Roser Valenti
A7 | Exciting core electronsCore electrons are useful probes of the local atomic and electronic structure of materials – a fact that is exploited in a variety of core-electron spectroscopies. To interpret measured spectra, it is necessary to develop accurate first-principles techniques for computing core-electron properties. This symposium will showcase the current state-of-the-art methods in this field, including many-body perturbation theory and constraint density-functional theory, and identify the most promising avenues for future developments.
Invited speakers: Joshua Kas, Das Pemmaraju
A8 | New developments in quantum Monte Carlo simulationsQuantum Monte Carlo (QMC) methods provide benchmark data that underpin other approaches for studying materials. Recent years have seen enormous progress on the main challenges facing QMC: computational expense, extrapolating to the thermodynamic limit; retrieving more correlation energy; and calculating forces and excitation energies. Simultaneously, a range of important applications has been carried out. This symposium will update the community of the progress along all these fronts.
Invited speakers: George Booth, Matthew Foulkes, Brenda Rubenstein, Sandro Sorella
A9 | Frontiers of DFT and beyondEfforts in density functional theory (DFT) are devoted both to the applications and extensions of established methodologies. Remarkable recent progress has occurred, for example, in ensemble DFT for excited states, thermal DFT, DFT for cavity QED, and hybridization of DFT with wavefunction and density-matrix based approaches. The symposium will highlight these recent developments, aiming at stimulating a wider discussion to advance new directions beyond standard DFT.
Invited speakers: Emmanuel Fromager, Michael Ruggenthaler, Samuel Trickey
A10 | Extreme non-linear opticsToday laser intensity and pulse duration are readily available, for which the concepts and approximations of traditional non-linear optics are no longer applied. This symposium aims to bring together scientists working on these extreme phenomena and present the latest advances in this community.
Invited speakers: Myrta Grüning, Fernando Martín García, Vladislav Yakovlev
A11 | Excitons in complex materialsExcitons and their interaction with static and dynamic disorder largely determine the optoelectronic properties of a wide class of materials. However, the accurate computational study of excitonic effects can be challenging. This symposium brings together world-class experts in the field, working on the frontiers of developing novel methodologies and applying existing ones to uncover this largely unexplored area of Materials Physics.
Invited speakers: Xavier Blase, Diana Qiu, Daniele Varsano
A12 | Non-equilibrium physicsRapid progress in the theoretical understanding of quantum many-body systems out-of-equilibrium is taking place in parallel with ever increasing sophistication in measuring time-dependent phenomena by means of time-resolved spectroscopy. In this symposium, leading theorists in the field will present the latest theoretical developments in treating electron correlations in systems out-of-equilibrium, as well as applications to specific problems.
Invited speakers: Martin Eckstein, Gianluca Stefanucci, Robert van Leeuwen
A13 | New developments in first-principles calculations of charge and heat transportRecent advances in first-principles methods and high-performance computing have made it possible to study charge and heat transport with predictive accuracy without employing empirical parameters. This symposium aims to bring together experts in the field to discuss the latest methodological developments as well as applications of first-principles methods to materials of current interest, ranging from three-dimensional semiconductors to layered and two-dimensional materials, including high-throughput approaches.
Invited speakers: Stefano Baroni, Mads Brandbyge, Andrea Cepellotti, Natalio Mingo, Jelena Sjakste
B Algorithms, Software and Data
B1 | Recent progress in reduced scaling methods: from quantum chemistry and DFT to second-principlesWe shall survey different methodological frameworks to go beyond the usual time/length scales of standard DFT. This includes reduced scaling methods from Quantum Chemistry (using fragment molecular orbitals or novel sparse numerical representations) to Order-N density functional methods or some recent progress on the so-called second-principles methods: new strategies that capture the main interatomic and electronic interactions of materials in a mathematically simple form, but rely on parameters automatically computed from first principles.
Invited speakers: Pablo García-Fernández, Nicholas Hine, Ed Valeev
B2 | Statistics and configuration samplingThis 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.
Invited speakers: Bjørk Hammer, Jörg Neugebauer, Fabio Pietrucci, Mariana Rossi
B3 | Electrified solid-liquid interfacesAtomistic modelling of solid-liquid interfaces in the context of catalytic and electrochemical transformations is a challenging task, considering the complex structure and behavior of liquids at interfaces as resulting from interfacial charge transfer processes and long-range electrolyte screening effects. This method-oriented symposium discusses the recent progress in multiscale modeling approaches or advanced sampling schemes for such systems.
Invited speakers: Oliviero Andreussi, Karen Chan, Mira Todorova
B4 | Software engineering: libraries for electronic structure applicationsThe symposium will focus on software engineering for electronic structure applications. For invited speakers, the emphasis will be on libraries, that have considerably facilitated the community efforts not to reinvent the wheel. More specialized contributed presentations will however also be welcome, be they related to implementation techniques in one specific software application, or focusing on selected algorithms.
Invited speakers: Daniel Crawford, Lin Lin, Miguel Marques
B5 | Machine-learned surrogate models: the quest for ab initio accuracy at a fraction of the costThe development of algorithms for learning predictive surrogate models for ab initio many-body Hamiltonians allows the sampling of the potential-energy surface orders of magnitude faster than with the parent model. This enables the investigation of phenomena that are inaccessible at the ab initio level, due to the computational cost. We hope to attract contributions that further this important field at the crossroad of quantum mechanics, statistical mechanics, and artificial intelligence.
Invited speakers: Roberto Car, Michele Ceriotti, Clémence Corminboeuf, Geneviève Dusson, Shyue Ping Ong, Alexander Shapeev
B6 | Machine learning for many-body quantum physicsThe deep learning approach to hard problems in condensed matter physics and to quantum physics has led to significant computational advantage thanks to its ability to extract features, generalize correlations, and explore large phase and configuration space. The Symposium has focus on many-body problems in quantum physics, also exploring the frontier with quantum machine learning from theoretical spectroscopy and molecular excitations, to variational approaches for the reconstruction of complex quantum states.
Invited speakers: Giuseppe Carleo, Heather Kulik, Patrick Rinke
B7 | Structure searching and crystal structure predictionGlobal structural prediction methods are powerful tools to determine the precise atomic structure of crystals, clusters, surfaces and interfaces. This symposium will be dedicated to recent methodological developments of these methods, and their applications in materials science. Examples are the recent exploration of phase diagrams at high pressure (e.g., of superconducting hydrides) or of novel 2D materials.
Invited speakers: Yanming Ma, Artem Oganov, Chris Pickard
B8 | Materials discovery by high-throughput screening and artificial intelligenceHigh-throughput screening of materials provides important, urgently needed information. However, as the number of possible materials is practically infinite, the amount of directly computed or measured information will always remain marginal. The symposium will address this challenge in terms of artificial intelligence (AI) concepts that enable the identification of correlations and structure in the available big data of materials and to create ‘maps of materials properties’.
Invited speakers: Stefano Curtarolo, Luca Ghiringhelli, Chris Wolverton
B9 | Emerging and future computingThe relentless pace of development of hardware architectures for high-performance computing presents both challenges and opportunities for the developers and users of electronic structure codes. This symposium aims to enable researchers to make a critical assessment of the prospects of both the forthcoming exascale transition in high-end computing and the emerging noisy intermediate-scale era for quantum computing.
Invited speakers: Nicholas Mayhall, Thomas Schulthess, Matthias Troyer
B10 | Current and future challenges associated with data infrastructure and reproducibilityThis symposium will address the current and future challenges associated with producing, sharing and exploiting materials science data. Topics include the validation, verification and reproducibility of electronic structure calculations, and the design and build of data-infrastructures, ontologies and metadata for materials science, adhering to FAIR principles (findable, accessible, interoperable, and re-usable).
Invited speakers: Luca Frediani, Patrick Lambrix, Gian-Marco Rignanese
C Applications to Real Materials and Materials Design
C1 | Ab initio guided design of structural materialsThe symposium will provide an overview over recent methodological breakthroughs and successful applications addressing key questions related to advanced structural materials. The focus will be on methodological advances, e.g., combining DFT with machine learning concepts, how to handle novel alloy concepts, such as high entropy alloys or chemically and structurally complex extended defects. Success stories of how these new tools help designing novel alloys with superior mechanical performance are given.
Invited speakers: Igor Abrikosov, Fritz Körmann, Lisa Ventelon
C2 | Functional materials and devicesFunctional materials exhibit physical properties attractive for electronics, energy conversion and storage, information technologies, sensing, bio-medical applications and many others. Tailoring the magneto-optical and electronic properties of these materials leads to novel or exotic functionalities that may be harnessed and advance technology, e.g., coherently manipulated atomic defects spins or hidden interface states in nanocrystalline solids. The symposium focuses on applications of the electronic structure theory in studies of functional materials.
Invited speakers: Gerbrand Ceder, Karsten Reuter, Chris van de Walle
C3 | Magnetism and spintronicsComputational modelling of spin-related phenomena, ranging from materials to functionalities to methods. The list of topics includes (but is not restricted to): antiferromagnetic spintronics; high-performance permanent magnets; cross-coupling between functionalities involving spins (multiferroics,spin-caloritronics, ..); complex spin-ordering and Dzyaloshinskii-Moriya interactions; spin excitations; spin transport, spin-to-charge conversion. As for methods, datadriven materials design via high-throughput and machine learning, xc-functionals for magnetic materials, spin-models beyond Heisenberg, magnetic phase diagrams, etc.
Invited speakers: Samir Lounis, Takashi Miyake, Sangeeta Sharma, Libor Šmejkal
C4 | Surfaces and interfaces at realistic conditionsA detailed analysis of the various factors underlying properties and processes during energy storage and conversion helps us to understand and uncover the important physical and chemical trends in energy systems. This workshop is aimed at bringing together experts in materials (multiscale) modelling, machine learning, and energy conversion and storage systems, including experimentalists, to achieve these goals.
Invited speakers: Jörg Behler, Marc Koper, Michiel Sprik
C5 | New physics in 2D materials and van der Waals multilayersThe symposium will focus on recent advances in the field of two-dimensional (2D) materials where new physics arises as a result of quantum- and dielectric confinement and manifests itself in the form of anisotropy-driven magnetism, charge density waves, novel superconducting phases, and complex excitonic states.
Invited speakers: Thorsten Deilmann, Prineha Narang, Tim Wehling
C6 | Molecules, macromolecules and biomolecules: challenges and new opportunities for electronic structure methodsElectronic structure methods play an increasingly crucial role in elucidating important processes in soft and biological matter, in molecular and bio-inspired materials, and in the emerging field of quantum biology, where a level of accuracy not available to classical force-fields is required, often within multi-scale approaches. This symposium focusses on the latest methodological advancements to account for the electronic structure in molecular/biomolecular systems, as well as on cutting-edge interdisciplinary applications.
Invited speakers: Benedetta Mennucci, Sally Price, Marco Saitta
C7 | Twisted bilayer materialsThe symposium deals with recent advances in the booming field of twisted bilayer materials: flat bands, superconductivity, Mott insulator, topological phases, and other phenomena. In particular, we will discuss how ab-initio and semi-empirical approaches can be combined to unravel new physics.
Invited speakers: Manish Jain, Efthimios Kaxiras, Allan MacDonald
C8 | Topological properties in real and momentum spaceThe fields of spintronics, quantum magnetism, and topological matter have seen progress with breakthroughs in concepts, techniques, and materials. The unifying goals of these fields are to understand novel collective effects that arise in quantum condensed matter systems with common underlying concepts, often united through topology and common symmetries. Topics include topologically protected spin textures, like skyrmions and beyond and topologically protected metallic physics like Dirac and Weyl phases (including ferromagnetic and anti-ferromagnetic systems).
Invited speaker: Stefan Blügel, David Vanderbilt
C9 | Strong spin-orbit and magnetic systemsThe emergence of novel electronic and magnetic phases arising from the strong spin-orbit effects is currently a topic of intensive research. Kitaev and topological phases, anisotropic and high-rank magnetic interactions, spin liquid regimes and exotic superconductivity are exemplary of the rich physics recently discovered in transition metal oxides and 2D systems like transition metal dichalcogenides. This symposium aims to bring together recent progress in identifying and understanding spin-orbit coupled magnetic materials.
Invited speakers: Kristjan Haule, Silvia Picozzi, Leonid Pourovskii
C10 | Materials for energyThis symposium will focus on the latest state-of-the-art developments in computational methodologies with predictive capabilities, for renewable energy materials and related applications. The high-performance materials for energy conversion and storage will include (but not restricted to) batteries, capacitors, hydrogen evolution photo/electro-catalysts, photovoltaics, as realized on doped and alloyed materials, defect states, oxide and perovskite surfaces and interfaces, functionalized 2D materials and some emerging nanostructures.
Invited speakers: Silvana Botti, Marie-Liesse Doublet, Maurizia Palummo
C11 | Polaron and excitons: fundamentals of charge trapping and its impact in applicationsElectron-phonon and electron-electron interaction pose a great challenge to describing the electronic, optical and transport properties of materials such as oxides and organic semiconductors and affect dramatically their functionalities. They lead to quasiparticle effects and interesting physics such as polaron self trapping. This symposium discusses the latest developments in the first-principles description of polarons and excitons and their implications for different applications. It covers approaches spanning from density functional theory to many-body treatments.
Invited speakers: Claudia Draxl, Annabella Selloni
C12 | Electronic structure calculations and molecular modeling in industryThe aim of this symposium is to inform researchers, method developers in academia and students, how catalyst, polymer, glass, and semiconductor industries apply electronic structure and molecular modeling methods and which problems and challenges they encounter. The symposium is expected to stimulate transfer of knowledge and the latest state-of-the-art electronic structure methods developed in academia to industry, i.e., increase collaboration between industry and academia in developing and using these methods.
Invited speakers: Ali Karimi, Blanka Magyari-Kope, Ansgar Schaefer, Benedikt Ziebarth
C13 | Interfacial water: structures and dynamicsStructure and dynamics of interfacial water is of key relevance to an almost endless list of phenomena, including solid/water interfaces, water/air interface, water/bio interfaces, electrode/electrolyte interfaces, confined water, etc. This symposium reviews the progress in ab initio simulations in this field which have played a crucial role in pushing the understanding of interfacial water to the atomic level.
Invited speakers: Emilio Artacho, Marie-Pierre Gaigeot
D Simulations across Domains
D1 | Simulations across domains: materials modeling beyond electronic structureIn this symposium, we will explore simulation challenges in different areas covered by the CECAM communities, which go beyond the core interests of Psi-k, but which offer opportunities for cross collaboration and offer new perspectives to gain insight into our understanding of materials at different scales.
Invited speakers:Marjolein Dijkstra, Kurt Kremer, Alessandro Laio, Benjamin Rotenberg, Tanja Schilling, Christof Schütte
D2 | Simulations across domains: broadening the pictureHere, we move outside the traditional Psi-k and CECAM domains to see where simulations are employed in other fields – from finance to medicine to climate. We also explore how artificial intelligence and machine learning are helping to capture and unlock knowledge hidden in experimental data or in the scientific literature.
Invited speakers:Nikolina Ban, Euh Ah Kim, Stefano Pasquali, Kristin Persson, Alfio Quarteroni
E Volker Heine Young Investigator Award
E1 | Volker Heine Young Investigator AwardTalks of the five finalists selected by the Psi-k Trustees among all applicants (call to be published shortly)