Scientific programme




30 min lectures (including discussion)

  • Minori Abe (Tokyo Metropolitan University, Japan)
    Relativistic quatum chemical calculations for uranium isotope fractionation in biotic and abiotic systems
  • Ali Alavi (University of Cambridge, United Kingdom)
    Recent progress with the Transcorrelated method: combining quantum chemistry with real-space methods
  • Roi Baer (The Hebrew University of Jerusalem, Israel)
    Stochastic vector methods in Electronic Structure Theory
  • Tucker Carrington (Queen’s University, Kingston, Canada)
    Computing  excited OH stretch states of water dimer  in 12-D  using contracted intermolecular and intramolecular basis functions
  • Garnet Chan (Caltech, Pasadena, USA)
    Ab initio description of superconductivity in the cuprates
  • Bartolomeo Civalleri (University of Turin, Italy)
    Cost-effective hybrid HF/DFT composite methods for large-scale solid-state calculations
  • Julia Contreras-Garcia (Sorbonne Universités, Paris, France)
    On the quest for better superconductors
  • Daniel Crawford (Virginia Tech, USA)
    Reduced Scaling Coupled Cluster Theory in the Time and Frequency Domains
  • Ove Christiansen (Aarhus University, Denmark)
    New quantum molecular dynamics methods: From reduced multiconfigurational time-dependent hartree methods to time-dependent Coupled Cluster theory with time-dependent basis functions and direct dynamics approaches
  • Andreas Dreuw (Interdisciplinary Center for Scientific Computing, Heidelberg, Germany)
    Algebraic diagrammatic construction schemes for molecular computations
  • Francesco Evangelista (Emory University, Atlanta, USA)
    Electronic Structure Theory at the Nexus of Classical and Quantum Computing
  • Weihai Fang (Beijing Normal University, China)
    Variational quantum computation of molecular response properties on a superconducting quantum processor
  • Laura Gagliardi (University of Chicago, USA)
    Multireference localized quantum chemistry from classical to quantum computers
  • Giulia Galli (Chicago University, USA)
    Electronic structure and coherent states of spin defects in molecules and solids
  • Debashree Ghosh (Indian Association for the Cultivation of Science, India)
    Matrix product state ansatz for strongly correlated systems – a machine learning approach
  • Peter Gill (University of Sydney, Australia)
    Economical Models for Electron Densities
  • Leticia Gonzalez (Universität Wien, Austria)
    Excited states and dynamics of coordination complexes
  • Jeremy Harvey (Katholieke Universiteit Leuven, Belgium)
    Understanding the ‘Q’ of Biochemical Reactions: QM/MM Reaction Paths and Dynamics
  • Peter Knowles (Cardiff University, United Kingdom)
    Coupling electrons, vibrations and photons in molecular quantum chemistry
  • Anna Krylov (University of Southern California, Los Angeles, USA)
    Fun with X-rays: New theoretical developments in EOM-CC inspired by experimental light science
  • Philipp Kukura (University of Oxford, United Kingdom)
    From polarisability to mass of single biomolecules
  • Anatole von Lilienfeld (University of Basel, Switzerland)
    Go EAST, young scientist – First principles view on chemical compound space
  • Roland Lindh (Uppsala University, Sweden)
    The Three Billy Goats Gruff: Three Levels of Sophistication in SCF Orbital Optimization Procedures
  • Sandra Luber (University of Zurich, Switzerland)
    Forefront dynamic methods for computational spectroscopy and excited states in gas and condensed phase
  • Jing Ma (NanJing University, China)
    Polarization Models for Charged and Polar Molecules
  • Spiridoula Matsika (Temple University, Philadelphia, USA)
    Nonadiabatic events in photon and electron driven processes
  • Monika Musial (University of Silesia in Katowice, Poland)
    High sectors of the intruder-three Fock space multireference coupled cluster method in the studies of excited states
  • Frank Neese (Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, Germany)
    (to be announced)
  • Fabrizia Negri (Università di Bologna, Italy)
    Influence of diradical character and aggregation on optoelectronic properties of conjugated molecular materials: insights from computational modelling
  • Christian Ochsenfeld (Ludwig-Maximilians-Universität München, Germany)
    Low-prefactor linear-scaling quantum-chemical methods
  • Beate Paulus (Freie Universität Berlin, Germany)
    Computational Insight into Electrochemical Fluorination on a Nickel anode
  • Piotr Piecuch (Michigan State University, East Lansing, USA)
    (to be announced)
  • Kenneth Ruud (University of Tromsø, Norway)
    Properties of molecules and solids from two- and four-component relativistic DFT calculations
  • Trond Saue (Université Toulouse III-Paul Sabatier, France)
    (to be announced: certainly be about relativistic molecular calculations, notably properties, and very likely about X-ray spectroscopy)
  • Sandeep Sharma (University of Colorado, USA)
    Quantum Monte Carlo for systematically improvable energies for large systems
  • Zhigang Shuai (Tsinghua University, Beijing, China)
    Time-dependent DMRG approach to understand carrier transport and energy conversion in complex materials
  • Lyudmila Slipchenko (Purdue University, West Lafayette, USA)
    Deciphering energy transfer in photosynthesis with polarizable embedding models
  • Stella Stopkowicz (Saarland University, Germany)
    Highly accurate quantum chemistry in strong magnetic fields
  • Dage Sundholm (University of Helsinki, Finland)
    Magnetically induced current-density susceptibilities and magnetic properties of molecules
  • Peter Szalay (ELTE Eötvös Loránd University, Budapest, Hungary)
    Benchmarking the ingredients of ab initio fragment methods for ground and excited states of non-covalently bound molecular complexes
  • Julien Toulouse (Sorbonne Universités, Paris, France)
    Basis-set correction based on density-functional theory
  • Lucas Visscher (Vrije Universiteit Amsterdam, Netherlands)
    Subsystem methods for density functional theory and quantum computing
  • Graham Worth (University College London, United Kingdom)
    Accurate non-adiabatic dynamics simulations: From grids to trajectories via Gaussians
  • Takeshi Yanai (Nagoya University, Japan)
    Analytic nuclear energy gradients of state averaged DMRG-CASSCF theory
  • Dominika Zgid (University of Michigan, Ann Arbor, USA)
    (to be announced)


15 min lectures (including discussion)

  • Tomas Bucko (Comenius University in Bratislava, Slovakia)
    Accessing Free Energetics of the Adsorption Problem via Constrained Thermodynamic Integration in Internal Coordinates
  • Olga S. Bokareva (University of Kassel, Germany)
    Optimally-tuned long-range corrected density functional for modeling excited stated of photoactive iron complexes
  • Hugh Burton (University of Oxford, United Kingdom)
    Excited states, symmetry breaking, and multiple solutions in electronic structure theory
  • Bo Chen (Donostia International Physics Center, Donostia-San Sebastián, Spain)
    The eXtreme Pressure-Polarizable Continuum Model (XP-PCM) and its applications to pericyclic reactions under pressure
  • Ji Chen (Peking University, China)
    Electronic structure of molecules and solids with neural network quantum Monte Carlo
  • Pavlo O. Dral (Xiamen University, China)
    Accelerating and improving quantum chemistry and dynamics with artificial intelligence
  • Achintya Kumar Dutta (IIT Bombay, India)
    Reduced cost four component relativistic coupled cluster method based on natural spinors
  • Alessandro Genoni (CNRS & University of Lorraine, Metz, France)
    X-ray Restrained Wavefunction Approach: A Quantum Crystallographic Tool to Extract Exchange-Correlation Potentials from X-ray Diffraction Data?
  • William Glover (NYU Shanghai, China)
    Conical intersections in solution with polarizable embedding
  • Andreas Hansen (Universität Bonn, Germany)
    Beyond the Gold Standard: Sub-kcal/mol Accuracy for Isomerization and Conformational Energies of Larger Molecules from Explicitly Correlated Local Coupled Cluster Methods
  • Erik Donovan Hedegård (Southern Denmark, Odense, Denmark)
    Treating transition metals in solvents and proteins properly
  • Denis Jacquemin (Université CNRS CEISAM, France)
    Ultra-accurate transition energies with EOM-CC4
  • Thomas Jagau (KU Leuven, Belgium)
    Molecular Auger spectra from complex-scaled coupled-cluster theory
  • Zsuzsanna Koczor-Benda (University of Warwick, United Kingdom)
    Computational Molecular Design for Terahertz Detection and Surface-Enhanced Applications
  • Agnieszka Krzemińska-Kowalska (Lodz University of Technology, Poland)
    Efficient computations and visualization of dispersion energy for multireference systems using Cholesky decomposition, with a focus on analyzing excited-state interactions
  • Mitchell Lahm (University of Georgia, Athens, United States)
    Concordant Mode Approach for Molecular Vibrations
  • Stephanie Lambie (University of Auckland, New Zealand)
    Metallic crystal growth within a liquid gallium solvent
  • Örs Legeza (Wigner Research Centre for Physics, Budapest, Hungary)
    Predicting the FCI energy of large systems to chemical accuracy from restricted active space density matrix renormalization group calculations
  • WanZhen Liang (Xiamen University, China)
    Exploring Molecular Photophysical and Photochemical Properties Using Linear Response Time-Dependent Density Functional Theory with Classical Embedding
  • Hans Lischka (Texas Tech University, Lubbock, USA)
    The Assessment of the Polyradical Character of Polycyclic Aromatic Hydrocarbons by Means of Multireference and Density Functional Theory Methods
  • Alessandro Lunghi (Trinity College, Dublin, Ireland)
    Towards exact first-principles predictions of spin-phonon relaxation
  • Haibo Ma (Shandong University, Qingdao, China)
    New Density Matrix Renormalization Group Approaches for Strongly Correlated Systems Coupled with Large Environments
  • Edit Matyus (Eötvös Loránd University, Budapest, Hungary)
    Towards a relativistic QED for atomic and molecular bound states
  • Torsha Moitra (Hylleraas Centre for Quantum Molecular Science, UiT The Arctic University of Norway)
    Ab-initio attosecond pump-probe transient absorption spectroscopy with relativistic TDDFT
  • Jógvan Magnus Haugaard Olsen (Technical University of Denmark DTU, Kongens Lyngby, Denmark)
    MiMiC: A High-Performance Framework for Multiscale Modeling in Computational Chemistry
  • Ángel Martín Pendás (Universidad de Oviedo, Spain)
    Persistence of atoms in molecules: from wavefunctions to open quantum systems
  • Juan Peralta (Central Michigan University, Mount Pleasant, USA)
    Removing Self-interaction Error from Density Functional Theory Calculations with Fermi-Löwdin Orbitals
  • Jiri Pittner (J. Heyrovský Institute of Physical Chemistry ASCR, Prague, Czech Republic)
    Hilbert space multireference coupled clusters tailored by matrix product states
  • Dennis Salahub (University of Calgary, Canada)
    Towards ML-Accelerated Discovery of Nanocatalytic Materials and Mechanisms
  • Christian Schilling (Ludwig Maximilian University, Munich, Germany)
    Density Matrix Functional Theory for Excited States
  • Dumitru-Claudiu Sergentu (Univ Rennes CNRS ISCR, Rennes, France)
    The resolution of the weak-exchange limit made rigorous, simple and general in binuclear complexes: A theoretical feat
  • Petr Slavíček (University of Chemistry and Technology, Prague, Czech Republic)
    Activating UV chromophores with red light: Proton-coupled energy transfer
  • Michal Tomza (University of Warsaw,Poland)
    Quantum resonances in ultracold atom-ion and atom-molecule collisions
  • Claire Tonnelé (Donostia International Physics Center Euskadi, Spain)
    Rationalization and tuning of doublet emission in organic radicals
  • Takashi Tsuchimochi (Kobe University, Hyogo, Japan)
    Recent developments of quantum algorithms for excited states
  • Demeter Tzeli (University of Athens, Greece)
    Electronic structure and bonding properties of iron-sulfur model complexes
  • Oscar Ventura (Universidad de la República, Montevideo, Uruguay)
    Validation and application of the SVECV-f12 composite method for reaction barriers and heats of formation