LOGIN/REGISTRATION
PRELIMINARY PROGRAMME
INVITED LECTURES
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)
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 - 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