21 June Wednesday
08:30 - 09:30
Registration
Chair: Irek Grabowski
09:30 - 10:30
Fractional Charges and Spins: Where are they and How to use them for DFT development
By Weitao Yang Duke University, USA
10:30 - 11:15
Are density functional approximations following density functional theory?
By Andreas Savin Sorbonne Université
11:15 - 11:45
Coffee break
11:45 - 12:30
Density functionals of spin-density accuracy for open shells
By Nikitas Gidopoulos, Durham University
12:30 - 13:15
Constrained minimisation of the Hohenberg-Kohn energy functional as a basis for multi-scale simulations: challenge for theory and opportunities for applications
By Tomasz Wesołowski, University of Geneva
11:15 - 11:45
Lunch
Chair: Nikitas Gidopoulos
14:30 - 15:00
DFT energy corrections to multiconfigurational wavefunctions
By David Casanova, Donostia International Physics Center
15:00 - 15:30
Exploring Molecular Photophysical and Photochemical Properties Using Linear Response Time-Dependent Density Functional Theory with Classical Embedding
By Wan Zhen Liang, Xiamen University
15:30 - 16:00
Orbital-Dependent Functionals in Kohn-Sham DFT - Practical Realization of ab initio KS-DFT
By Ireneusz Grabowski, Nicolaus Copernicus University in Toruń
16:00 - 16:30
Coffee break
16:30 - 16:50
Capturing static correlation using a new DFT+U-type functional
By Andrew Burgess, University of Dublin
16:50 - 17:10
First Principles Simulations of the Optical Rotation in Oriented Systems with Periodic Density Functional Theory
By Marco Caricato, University of Kansas
17:10 - 17:30
Exact Excited-State Functionals of the Asymmetric Hubbard Dimer
By Sara Giarrusso, Université Paul Sabatier
22 June Thursday
Chair: Julia Contreras-Garcia
09:00 - 09:45
Practical Introduction to Artificial Intelligence in Quantum Chemistry
By Pavlo Dral, Xiamen University
09:45 - 10:15
Perturbation-adapted Perturbation Theory
By Peter Knowles, Cardiff University
10:15 - 10:45
Pushing the limits of computations of strongly correlated molecules with the density matrix renormalization group method
By Libor Veis, J. Heyrovsky Institute of Physical Chemistry
10:45 - 11:15
A similarity renormalization group approach to Green’s function methods
11:15 - 11:45
Coffee break
Chair: Mario Piris
11:45 - 12:15
Chemical Reactivity Indicators When There Is Strong Electron Correlation
By Paul Ayers, McMaster University
12:15 - 12:45
Approximate coupled cluster models based on tensor decomposition techniques
By Michał Lesiuk, University of Warsaw
12:45 - 13:15
Accurate Green’s Functions and Reduced Density Matrices From Algebraic Diagrammatic Construction Theory
By Alexander Sokolov, Ohio State University
13:15 - 14:30
Lunch
Chair: Rafal Podeszwa
14:30 - 15:00
Block-correlated coupled cluster methods for strongly correlated systems
By Shuhua Li, Nanjing University
15:00 - 15:30
Accurate and efficient CCSD(T)/CBS up to 1000 atoms: optimization of the local natural orbital approach and large-scale applications
By Peter Nagy, Budapest University Of Technology And Economics
15:30 - 16:00
Coffee break
16:00 - 16:20
Adiabatic connection electron correlation from alternative ERPA channels: application to small molecules dissociation
By Gabriela Sanchez-Diaz, McMaster University
16:20 - 16:40
Effect of excitation and charge transfer states on vibrationally-resolved electronic spectra in organic aggregates
By Yi Zhao, Xiamen University
16:40 - 17:00
Electron Localization (Function) in the Excited State with Single Determinant Methods
By Carlos Cardenas, University of Chile
17:00 - 17:30
Coffee break
18:00 - 20:00
POSTER
23 June Friday
Chair: Malgorzata Biczysko
09:00 - 09:30
Multiconfiguration Short-Range Density Functional Theory: Status and Perspectives
By Hans Jørgen Aagaard Jensen, University of Southern Denmark
09:30 - 10:15
Geometric Aspects of Functional Theories
By Christian Schilling, Ludwig-Maximilians-Universität München
10:15 - 10:45
Photoemission spectra from the Extended Koopmans’ theorem: capturing weak and strong correlation
By Pina Romaniello, Université de Toulouse
10:45 - 11:15
GNOF: Balanced treatment of electron correlation
By Mario Piris, Donostia International Physics Center
11:15 - 11:45
Coffee break
Chair: Peter Nagy
11:45 - 12:15
N-Representability Errors in Truncated Equation-of-Motion Coupled-Cluster Methods
By Eugene DePrince, Florida State University
12:15 - 12:45
Multiconfigurational self-consistent field theory for large active space and spin-orbit coupling
By Yang Guo, Shandong University
12:45 - 13:15
No title
By Piotr Paneth, ICRI-BIOM, Lodz University of Technology
Download Abstract
13:15 - 14:30
Lunch
Chair: Pina Romaniello
14:30 - 15:15
Relativistic Many-Body Electronic Structure Theory: Approaching the Limit of Dirac Equation
By Xiaosong Li, University of Washington
15:15 - 15:45
Computational protocols for molecular structure and spectroscopy
By Małgorzata Biczysko, Shanghai University
15:45 - 16:15
New developements in three-body non-additive intermolecular interactions
By Rafał Podeszwa, University of Silesia
16:15 - 16:45
Coffee break
16:45 - 17:05
N-representable one-electron reduced density matrix refinement at finite temperatures
By Sizhuo Yu, Université Paris-Saclay
17:05 - 17:25
Density matrix functional theory for excited states
By Julia Liebert, Ludwig-Maximilians-Universität München
17:25 - 17:45
Can one hear properties of the molecule?
By Valerii Chuiko, McMaster University
19:00
BANQUET
24 June Saturday
Chair: Ewa Pastorczak
09:00 - 09:30
DENSITY MATRICES AND THE INTERFERENCE ENERGY ANALYSIS
By Marco Nascimento, Federal University of Rio de Janeiro
09:30 - 10:15
About the connections and possible contaminations between quantum chemistry and quantum crystallography
By Alessandro Genoni, University of Lorraine
10:15 - 10:45
Relativistic Effects on Atoms In Molecules: Theory and Properties for 1- and 2-Component Hamiltonians
By James Anderson, National Autonomous University of Mexico
10:45 - 11:15
Coffee break
11:15 - 11:45
New developments in the local analysis of non-covalent interactions
By Julia Contreras-Garcia, Sorbonne Université
11:45 - 12:15
Next Generation QTAIM: Beyond Energetic and Scalar Measures
By Samantha Jenkins, Hunan Normal University
12:15 - 12:30
Closing Remarks
Lodz University of Technology
Institute of Physics
Building: B14
ul. Wólczańska 217/221
93-005 Łódź
Poland
*Frontier/Contributed lecture
*Pedagogical lecture
