Overview

The program of the meeting is divided in five thematic sessions:

• Session 1 : Phonons, vibrations and thermal properties
  The coupling between electronic and lattice degrees of freedom is at the heart of a wide range of fundamental phenomena such as, thermoelectricity, conventional superconductivity, hot carrier effects relevant, for instance, to the energy industry (storage, transmission and conversion). As the required accuracy of quantitative predictions increases with the technological progress, the reliability and physical validity of some approximations made in this field are questioned, leading to the development of more advanced yet expensive methods.
• Session 2 : Modern trends in quantum magnetism
  Quantum magnetism in real materials arises from the interaction at the atomic scale between spin degrees of freedom. It is at the origin of several remarkable phenomena such as unconventional superconductivity, spin waves, itinerant ferromagnetism, spin-liquid behaviour, frustrated-spin systems and many more. This ever growing field has promising applications in hot technological topics such as spintronics memory storage, and quantum computation.
• Session 3 : Spectroscopy and dielectric properties
  The study of the interaction between light and matter has a paramount importance from both a theoretical and technological point of view. Many of the most common spectroscopic techniques (photoemission, optical absorption, inelastic X-Ray scattering) can be described theoretically by means of time-dependent DFT (TDDFT), GW approximations or by solving the Bethe-Salpeter equation (BSE). The development and expansion of existing and new theories in this field is crucial to get deep insight into fundamental mechanisms at work, which may be inaccessible through other means.
• Session 4 : Strongly correlated electrons
  In systems such as some rare earth materials, cuprates, iron pnictides and some transition metal oxides the interplay between the Pauli principal, in-site Coulomb repulsion and hopping probability within electrons of the d- or f-shells is at the basis of many outstanding phenomena such as half metallicity, metal-insulator transition, high-Tc superconductivity and spin-charge separation and more. The current theoretical approaches to describe these materials goes beyond the single-particle picture and relies on the summation of interaction diagrams up to extraordinary high order via stochastic methods (as DMFT, FCIQMC or diagrammatic Monte Carlo).
• Session 5 : Systems in interaction with the environment
  There are many examples of complex systems where crucial processes take place in a well-defined zone (active centres) even though their dynamic is ultimately determined by the interaction with the whole surrounding environment. This is for instance the case of chemical or enzymatic reactions in biological systems, light absorption by pigments in a solvent or surface catalysis. From a theoretical perspective, the simulation of such complex systems is often achieved through methods simultaneously mixing quantum techniques (for the active site) and/or classical approaches (for the environment).

Each session will be introduced by a keynote talk. The meeting will be opened by an introductory talk on ground-state techniques intended to introduce basic concepts common to all sessions.

A day will be dedicated to talks given by researchers from the private sector.

A non-scientific talk on gender-issue on computational science is also scheduled.

Invited speakers

Confirmed invited speakers are

• Introductory talk: Dr. Chiara Gattinoni, University College London, London, UK
• Session 1 : Dr. Florian Eich, Max Planck institute for the structure and dynamics of matter, Hamburg, Germany
• Session 2 : Dr. Giorgia Fugallo, LSI - Ecole Polytechnique, Palaiseau, France
• Session 3 : Dr. Lorenzo Sponza, King's College London, London, UK
• Session 4 : Dr. James LeBlanc, University of Michigan, Ann Arbor, Michigan, USA
• Session 5 : Dr. David Gao, University College London, London, UK
• Gender-issue talk : Prof. Carla Molteni, King's College London, UK

Programme

Mondays and Friday talks will take place in K-1.14 room of the King's Building (King’s College Strand Campus), while from Tuesday until Thursday in room K2.31. St. David's Room of the King's building will be designated for posters and the coffee breaks. For more information please refer to the Venue section of the website.

Monday

• 09:30 - Registration and welcome speech
• 10:00 - Industry session - Tom Miller (Institute of Physics)
• 10:55 - Coffee break
• 11:20 - Industry session - John Hammersley (Overleaf)
• 12:15 - Industry session - Ivan Rungger (National Physical Laboratory)
• 13:10 - Lunch
• 14:40 - Q&A
• 15:40 - Poster session and job market

Tuesday

• 09:30 - Introductory talk - Chiara Gattinoni (University College London) -
• 10:20 - Phonons, vibrations and thermal properties - Giorgia Fugallo (Ecole Polytechnque, Paris) - Keynote
• 11:10 - Coffee break
• 11:40 - Phonons, vibrations and thermal properties - Jarvist Moore Frost (University of Bath) - Disorder in Semiconductors for Photovoltaics
• 12:05 - Phonons, vibrations and thermal properties - Alex Aziz (University of Reading) - Electronic and phonon transport in shandite-structured Ni₃Sn₂S₂
• 12:30 - Phonons, vibrations and thermal properties - Nicholas Pike (University of Liege) - Boltzmann Transport Calculations in Systems with Electron-phonon Coupling
• 12:55 - Phonons, vibrations and thermal properties - Marios Zacharias (University of Oxford) - Stochastic approach to phonon-assisted optical absorption
• 13:20 - Lunch
• 14:50 - Phonons, vibrations and thermal properties - Carla Verdi (University of Oxford) - Fröhlich electron-phonon coupling from first principles
• 15:15 - Phonons, vibrations and thermal properties - Pierre-François Lory (EPFL) - Lattice dynamic and thermal conductivity in complex metallic alloys
• 15:40 - Coffee break
• 16:10 - Modern trends in quantum magnetism - Florian Eich (MPI, Structure and Dynamics of Matter, Hamburg) - Keynote
• 17:00 - Modern trends in quantum magnetism - Tristan Müller (Max-Planck-Institute for Microstructure Physics) - Exchange functional for the magnetic dipole interaction
• 17:25 - Modern trends in quantum magnetism - Franziska Simone Hegner (Institute of Chemical Research of Catalonia) - The limits of density functional theory in the case of Prussian blue
• 17:50 - End

Wednesday

• 09:30 - Modern trends in quantum magnetism - Vamshi Mohan Katukuri (EPFL) - Spin-orbit enhanced correlations and novel magnetic ground states and excitations in 5d oxides
• 09:55 - Modern trends in quantum magnetism - E. Lora da Silva (Univeristy of Bath) - Phase Stability of the Halide Perovskite CsSnI₃
• 10:20 - Spectroscopy and dielectric properties - Lorenzo Sponza (King's College London) - Keynote
• 11:10 - Coffee break
• 11:40 - Spectroscopy and dielectric properties - Yuanpeng Zhang (Queen Mary, University of London) - Local structure of amorphous and nanoscale systems by numerical XANES analysis
• 12:05 - Spectroscopy and dielectric properties - Norah Hoffmann (Max Planck institute for the structure and dynamics of matter) - Linear-response formalism in density functional theory for quantum electrodynamics
• 12:30 - Spectroscopy and dielectric properties - Josua Pecher (Philipps-Universität Marburg) - Adsorption dynamics and spectroscopic characterization of large molecules on surfaces using density functional theory
• 12:55 - Lunch
• 14:30 - Spectroscopy and dielectric properties - Jianqiang Zhou (Ecole Polytechnque, Paris) - An Improved description of Fermion-Plasmon coupling in Green's function calculations
• 14:55 - Spectroscopy and dielectric properties - Brian Cunningham (Queen's University Belfast) - Quasiparticle Self-consistent GW and the Bethe Salpeter equation
• 15:20 - Spectroscopy and dielectric properties - Marilena Tzavala (Ecole Polytechnique, Paris) - Building approximations to capture excitonic effects of correlated electrons
• 15:45 - Spectroscopy and dielectric properties - Walter Tarantino (Ecole Polytechnque, Paris) - Physical and Unphysical Solutions in Many-Body Theories
• 16:10 - Coffee break
• 16:40 - Spectroscopy and dielectric properties - Marco Vanzini (Ecole Polytechnque, Paris) - Effective approaches for electron spectroscopy
• 17:05 - Spectroscopy and dielectric properties - Rajarshi Sinha Roy (Centre Interdisciplinaire de Nanoscience de Marseille) - Optical properties of noble metal clusters: Comparing Non-local Classical and TDDFT Calculations
• 17:30 - Spectroscopy and dielectric properties - Ryan McMillan (Queen's University Belfast) - Projected equations-of-motion approach to hybrid quantum/classical dynamics in dielectric-plasmonic composites
• 17:55 - End
• 18:45 - Footbal

Thursday

• 09:00 - Strongly correlated electrons - James LeBlanc (University of Michigan) - Keynote
• 09:50 - Strongly correlated electrons - Stefano Di Sabatino (Ecole Polytechnque, Paris) - Photoemission Spectra from Reduced Density Matrices: the Band Gap in Strongly Correlated Systems
• 10:15 - Strongly correlated electrons - Paul Sharp (Univeristy of York) - The Metric Space Approach to Quantum Mechanics
• 10:40 - Coffee break
• 11:10 - Strongly correlated electrons - Swagata Acharya (Indian Institute of Technology) - Do Soft Electronic Fluctuations Drive p-Wave Pairing in Sr₂RuO₄?
• 11:35 - Strongly correlated electrons - Daniel Karlsson (Jyväskylä University) - Partial Phi-derivability and analytic properties in many-body perturbation theory, and implications for sum rules
• 12:00 - Strongly correlated electrons - Lorenzo Cevolani (Institut d'Optique Graduate School) - Dynamics of correlations in long-range quantum systems
• 12:25 - Lunch
• 14:00 - Gender issues talk
• 15:00 - Coffee break
• 15:30 - Strongly correlated electrons - Jaakko Nissinen (Instituut-Lorentz for Theoretical Physics) - Two-dimensional quantum liquid crystals
• 15:55 - Strongly correlated electrons - Sophie Chauvin (Ecole Polytechnique, Paris) - Correlation effects in the extended Hubbard model on a triangular lattice from Extended Dynamical Mean Field Theory: Single-particle spectra and screening
• 16:20 - Strongly correlated electrons - Miroslav Hopjan (Lund University) - TDDFT+NEGF approximations for time-dependent Hubbard-type Hamiltonians
• 16:45 - End
• 19:00 - Social dinner

Friday

• 09:00 - Systems in interaction with the environment - David Gao - Keynote
• 09:50 - Systems in interaction with the environment - Charline Lema (University of Maine) - A multi-scale description of the irradiation from quantum mechanics to molecular mechanics
• 10:15 - Systems in interaction with the environment - Outi Vilhelmiina Kontkanen (Universite de Mons) - Modeling of perylene monoimide based dye molecules and NiO (100) for p-type dye sensitized solar cells
• 10:40 - Coffee break
• 11:10 - Systems in interaction with the environment - Bastien Belzunces (Université Paul Sabatier) - Pesticide interaction with environmentally important cations: A molecular dynamics and DFT study of metamitron and fenhexamid
• 11:35 - Systems in interaction with the environment - Silvio Pipolo (Universite Pierre et Marie Curie) - Time-Dependent Configuration Interaction Single (TD-CIS) for Molecules Close to Nanoparticles
• 12:00 - Systems in interaction with the environment - Tim Joachim Zuehlsdorff (University of Cambridge) - Studying excitations of organic chromophores in complex environments
• 12:25 - Farewell
• 13:00 - End