Scientific programme

Programme Schedule

• Programme Schedule of ICQC 2023
• Invited contributions
• Posters
• Book of abstracts

INVITED LECTURES

30 min lectures (including discussion)

• Minori Abe (Hiroshima University, Japan)
  Relativistic quantum chemical calculations for uranium isotope fractionation in biotic and abiotic systems
• Ali Alavi (Max Planck Institute for Solid State Research, Stuttgart, Germany)
  Recent Progress with the Transcorrelated method: combining real-space approaches with quantum chemistry
• Roi Baer (The Hebrew University of Jerusalem, Israel)
  Stochastic Vector Techniques in Electronic Structure
• Tucker Carrington (Queen’s University, Kingston, Canada)
  Computing vibrational spectra of Van der Waals molecules when the harmonic approximation is useless
• Garnet Chan (Caltech, Pasadena, USA)
  The quantum chemistry of high temperature cuprate superconductors
• Bartolomeo Civalleri (University of Turin, Italy)
  Cost-effective hybrid HF/DFT composite methods for large-scale solid-state calculations
• Julia Contreras-García (Sorbonne Universités, Paris, France)
  From electron delocalization to predicting superconducting behavior
• Daniel Crawford (Virginia Tech, USA)
  Reduced-Scaling Coupled Cluster Theory in the Frequency and Time Domains
• Ove Christiansen (Aarhus University, Denmark)
  New quantum molecular dynamics methods: time-dependent vibrational coupled cluster theory with adaptive 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)
  Molecular Electronic Structure 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)
  Localized Multireference Quantum Chemistry for Extended Systems
• Giulia Galli (University of Chicago & Argonne National Laboratory, USA)
  Electronic structure and coherent states of spin defects in molecules and solids
• Debashree Ghosh (Indian Association for the Cultivation of Science, Kolkata, India)
  Machine learning configuration space and matrix product state ansatz
• Peter Gill (University of Sydney, Australia)
  Economical Models for Electron Densities
• Leticia González (University of Vienna, 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)
  Polarisability and scattering at the single molecule limit
• Anatole von Lilienfeld (University of Toronto, Canada)
  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)
  Dynamic methods for computational spectroscopy and excited states in condensed phase
• Jing Ma (Nanjing University, China)
  Polarization Models for Charged and Polar Molecules
• Spiridoula Matsika (Temple University, Philadelphia, USA)
  Modeling experimental observables from excited state dynamics
• Monika Musial (University of Silesia in Katowice, Poland)
  High sectors of the intruder-free Fock space multireference coupled cluster method in the studies of excited states
• Frank Neese (Max-Planck-Institut für Kohlenforschung, Mülheim, Germany)
  On the opportunities offered by restricted open-shell methods
• Fabrizia Negri (Università di Bologna, Italy)
  Influence of diradical character and aggregation on optoelectronic properties of molecular materials: insights from cost-effective DFT-based calculations
• 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)
  Converging High-Level Coupled-Cluster Energetics via Semi-Stochastic, Selected-CI-Driven, and Adaptive CC(P;Q) Approaches
• Kenneth Ruud (University of Tromsø, Norway)
  Material properties from four-component relativistic DFT calculations
• Trond Saue (Université Toulouse III-Paul Sabatier, France)
  Does chemistry need more physics?
• Sandeep Sharma (University of Colorado, USA)
  Auxiliary field quantum Monte Carlo as a systematically improvable method for large systems
• Zhigang Shuai (Tsinghua University, Beijing, China)
  Time-dependent DMRG for electron dynamics in complex materials
• Lyudmila Slipchenko (Purdue University, West Lafayette, USA)
  Deciphering energy transfer in photosynthesis with polarizable embedding models
• Stella Stopkowicz (Saarland University, Germany)
  Advances and challenges in the study of the electronic structure of atoms and molecules 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 aspects of ab initio fragment models for accurate excimer potential energy surfaces
• 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)
  Benchmarking Non-adiabatic Quantum Dynamics Simulations Using the Molecular Tully Models
• Takeshi Yanai (Nagoya University, Japan)
  Analytic nuclear energy gradients of state averaged DMRG-CASSCF theory
• Dominika Zgid (University of Michigan, Ann Arbor, USA)
  Green’s functions for molecules and solids. What accuracy can we reach?

INVITED CONTRIBUTIONS

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
• Rabindranath Lo (Czech Academy of Sciences, Prague, Czech Republic)
  Enhanced Stability of Covalent Dative Bond in the Presence of a Solvent
• 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