Schedule

Description

Each of the five topical sessions is introduced by an expert postdoc of the field who will provide a bird’s-eye view of the topic and its challenges.

  • Session 1: Structure prediction and phase transitions
    Keynote by Dr. José A. Flores Livas (University of Basel, Switzerland),
    hosted by Franziska Hegner (ICIQ, Spain)
    Recent years have seen increasing efforts to deliver on an old promise of ab initio methods: to design novel materials with tailored properties in silico. The starting point of such investigations involves the prediction of the atomic structure of a material in its ground state and its dependence on external factors, such as temperature, pressure, etc. In this context, both the underlying methods and the search strategies have developed significantly: density functional theory (DFT) in the treatment of dispersion interactions, and searching methods with the introduction of genetic algorithms, ab initio random structure search and swarm intelligence.

  • Session 2: Strongly correlated electrons and quantum magnetism
    Keynote by Dr. Hugo Strand (University of Fribourg, Switzerland),
    hosted by Dr. Sabine Körbel (Institute of Physics of the Czech Academy of Sciences)
    Strongly correlated materials, such as transition metal oxides, pnictogens, and chalcogenides, display a plethora of exotic phenomena ranging from anomalous superconductivity, metal-insulator transitions, and Hund’s metallicity, to exciton condensation.
    Conventional DFT fails to capture the low-energy physics, which is recovered in part by combining DFT with explicit local many-body methods, such as dynamical mean-field theory (DMFT), Slave-Bosons, and Gutzwiller wave-functions. Recent advances going beyond local correlations include extended DMFT+GW, higher-order self-consistent methods, and diagrammatic Monte Carlo.

  • Session 3: Electronic excitations
    Keynote by Dr. Michiel van Setten (Université catholique de Louvain, Belgium),
    hosted by Alena Vishina (King’s College London, UK)
    Keynote by Dr. Sabine Körbel (Institute of Physics of the Czech Academy of Sciences),
    hosted by Vilhelmiina Kontkanen (University of Mons, Belgium and Tampere University of Technology, Finland)
    The study of electronic excitations forms the core of theoretical spectroscopy. Charged excitations occur in (inverse) photoemission spectroscopy (XPS, UPS, IPES) and scanning tunneling spectroscopy (STS). Green’s function methods are naturally adapted express the corresponding change in particle number and controlled approximations, such as GW, provide highly accurate fundamental gaps in quasiparticle spectra. Recent developments include ways of avoiding summation over empty states and analytical treatment of the frequency-dependence of the self-energy. Neutral excitations occur in optical and electron energy loss spectroscopy and can be addressed by time-dependent DFT or the Bethe-Salpeter equation. Both methods face important challenges, be it going beyond the adiabatic approximation (TDDFT) or reducing computational complexity (BSE).

  • Session 4: Vibrations and electron-phonon coupling
    Keynote by Dr. Samuel Poncé (University of Oxford, United Kingdom),
    hosted by Benoit van Troye (Université Catholique de Louvain, Belgium)
    The coupling between atomic vibrations and the electronic structure of materials plays a key role in phenomena ranging from superconductivity over piezoelectricity to thermoelectricity, affecting e.g. carrier mobility and thermalization rates, phonon-assisted optical absorption or the temperature-dependence of the electronic band structure. Recent years have seen advances in the ab initio prediction of thermal and electronic conductivity, Tc in phonon-driven superconductivity as well as the impact of electron-phonon coupling on the optical spectra and electronic bandstructure of semiconductors and insulators.

  • Session 5: Quantum transport and electron dynamics
    Keynote by Dr. Davide Sangalli (ISM Rome, Italy),
    hosted by Aurélie Champagne (Université Catholique de Louvain, Belgium)
    The prediction of current/voltage characteristics for nanoscale junctions as well as understanding the charge and exciton dynamics in catalysts and photovoltaic materials are of key technological relevance. Yet, their prediction is notoriously challenging - DFT-based approaches suffer from self-interaction and lack of dynamic correlation, which can lead to gross overestimation of conductance in molecular junctions. Efforts to overcome these challenges include explicit treatment of correlation either by looking for better TDDFT functionals or by exploring non-equilibrium many-body approaches in exactly solvable model systems. More recently, non-equilibrium many-body approaches are also being applied to molecules and extended systems.

Following YRM tradition, one day will be dedicated to talks by researchers from the private sector, who will share their experience of working in a non-academic setting and will be happy to talk to you over the break coffee or in the interactive Q&A session. Our panel will include

  • Dr. Manuel Corral-Valero, Researcher at IFPEN
  • Dr. Alfons Nonell, CEO Mind the Byte
  • Pere Puigdomènech, HPC Engineer at HPC Now!
  • Dr. Benedikt Ziebarth, Computational Materials Scientist at Bosch

Furthermore, the meeting will include a session on the future of scientific publishing. To discuss the opportunities created by fully digital publishing infrastructure, we will be joined by

  • Prof. J. S. Caux, chairman of the SciPost Foundation
  • Dr. Christian Gogolin, member of the Quantum Journal executive board.

On Thursday, we are delighted to have Dr. Zeila Zanolli with us, who will remind us of the legacy of Mildred Dresselhaus, “the Queen of Carbon”, who passed away this year at age 86.

Detailed Programme

Monday, June 1st

  • 09:15 Registration & Coffee
  • 10:30 Welcome
  • 11:20 Keynote J. Flores-Livas - Cutting edge structure prediction algorithms and in silico materials design
  • 12:10 T. Müller - Towards ultra long-range ab-initio calculations
  • 12:35 S. Prokhorenko - Fluctuations and topological defects in proper ferroelectrics
  • 13:00 Lunch
  • 14:15 S. Poghosyan - Magnetic Excitations in a polar antiferromagnet Ni3TeO6
  • 14:40 A. Gómez Pueyo - Optimal control with non-adiabatic Molecular Dynamics: application to the Coulomb explosion of Sodium clusters.
  • 15:05 I. Rocha - Optical properties of (BN)1-x(C2)x 2D alloys
  • 15:30 J. Lahnsteiner - Room-temperature dynamic correlation between methylammonium molecules in lead-iodine based perovskites: An ab initio molecular dynamics perspective
  • 15:55 Coffee break
  • 16:20 Keynote H. Strand - A bird’s eye view of the many-electron problem
  • 17:10 R. Ferradás - Orbital Magnetization: a many-body approach
  • 17:35 F. Buchholz - Reduced Density Matrix Theory for Fermion-Boson Coupled Systems
  • Evening Free

Tuesday, June 2nd

  • 09:15 B. Ramberger - Analytic Interatomic Forces in the Random Phase Approximation
  • 09:40 T. Schäfer - Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane wave basis
  • 10:05 M. Hodgson - How is the derivative discontinuity related to steps in the exact Kohn-Sham potential?
  • 10:30 A. Vishina - Fully relativistic Green’s function method
  • 10:55 Coffee break
  • 11:20 Keynote M. van Setten - The GW-method
  • 12:10 J. Abreu - Efficient calculation of band gaps based on Koopman’s compliant density functional theory
  • 12:35 M. Vanzini - Dynamic LDA for electronic excitations
  • 13:00 Lunch
  • 14:15 C. Schäfer - Cavity-QED real-space resolved
  • 14:40 F. Naccarato - First principles high-throughput study for designing materials with high refractive index and large band gap
  • 15:05 Keynote S. Körbel - Optical properties from many-body methods
  • 15:55 Poster Session & Refreshments
  • Evening Tarragona city tour, 7pm

Wednesday, June 3rd

  • 09:15 M. Panholzer - A dynamic exchange correlation kernel derived from recent results for the homogeneous electron gas
  • 09:40 F. Paleari - Optical absorption in boron nitride multilayers
  • 10:05 C. Wagner - Excitonic effects in strained Carbon nanotubes
  • 10:30 C. Vorwerk - Addressing electron-hole correlation in core excitations of solids: An all-electron many-body approach from first principles
  • 10:55 Coffee break
  • 11:20 A. Nonell - From a PhD student to a CEO of a company
  • 12:10 P. Puigdomènech - HPC Tools for the industry
  • 13:00 Lunch
  • 14:15 M. Corral - The theorist in an applied catalysis research team: coping with preparation and deactivation issues. An example of interdisciplinary research at IFP Energies nouvelles.
  • 14:40 B. Ziebarth - Computational material science at Bosch
  • 15:30 Q & A with researchers
  • 16:45 Free time for discussions
  • Evening Social dinner, 8:30pm

Thursday, June 4th

  • 10:05 W. Aggoune - Excitons in graphene/h-BN van der Waals heterostructures
  • 10:30 J. Koskelo - Excitons in van der Waals materials: From monolayer to bulk hexagonal boron nitride
  • 10:55 Coffee break
  • 11:20 Keynote S. Poncé - The importance of electron-phonon coupling in solid-state materials.
  • 12:10 A. Geondzhian - Understanding electron-phonon coupling in RIXS measurements
  • 12:35 A. Champagne - Electronic and vibrational properties of V2C-based MXene: from experiments to first-principles modelling
  • 13:00 Lunch
  • 14:15 G. Brunin - First principles study of small polarons in LaCrO3
  • 14:40 M. Zahedifar - Quantum well states and their coupling to phonons in thin multilayer Pb films on Si(111)
  • 15:05 Z. Zanolli - M. S. Dresselhaus
  • 15:55 Coffee break
  • 16:20 Keynote D. Sangalli - Electron dynamics and quantum transport
  • 17:10 A. Morlet - Ab initio study on the effects of carrier scattering on monolayer MoS2 absorption spectra
  • 17:35 H. Nguyën - Influence of geometrical conformations on the conductance of gold–benzenedithiol junctions and beyond
  • Evening Beach Volleyball Tournament, 7pm

Friday, June 5th

  • 09:15 S. Bhattacharya - Crucial role of optimizing carrier concentrations when predicting novel thermoelectrics
  • 09:40 S. Dechamps - Ab initio quantum transport in polycrystalline graphene
  • 10:05 J.S. Caux SciPost - Open Access and beyond: SciPost
  • 10:55 Coffee break
  • 11:20 C. Gogolin Quantum - Quantum - the open journal for quantum science, a model for the future of scientific publishing?
  • 12:10 Q & A with publishers
  • 13:00 Closing