Schedule
Scientific Program
The scientific program extends over five days, and consists of 10 plenary (60 min) and 16 invited lectures (30 min) by internationally renowned speakers, presenting the current state-of-the-art in the field. In addition, a total of 32 slots for contributed talks (15 min) provide the opportunity to present your research at the world’s largest platform for DFT developers and users.
The conference covers a broad range of topics in the field, from the latest theoretical developments to cutting-edge applications in chemistry and physics, bringing together scientists from all over the world. Furthermore, the conference includes a specialized session on the use of DFT in industry.
The conference will start with a welcome reception in the evening of Sunday (August 28th, 2022) and will end before lunch on Friday (September 2nd, 2022). From Monday until Friday, the lectures will take place, with a poster session scheduled on Tuesday afternoon. The gala dinner will take place in “Le Plaza” hotel in Brussels in the evening of Wednesday (August 31th, 2022).
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Sunday
August 28
Monday
August 29
09:00 - 10:00Eliminating the Systematic Delocalization and Static Correlation Errors in DFT
By Weitao Yang Duke University, USA
10:00 - 10:30The Quest for Exchange-Correlation Functionals that Balance Accuracy and Efficiency
By Stephan Kümmel University of Bayreuth, Germany
11:00 - 11:15Range-Separated Hybrids and Double Hybrids Made Simple: an Overview on How to Build and Apply this Last Generation of Density-Functional Approximation
By Eric Bremond Université de Paris, France- 11:15 - 11:30
Multilevel Density Functional Theory
By Tommaso Giovannini Scuola Normale Superiore, Italy - 11:30 - 11:45
Density Functional Solution for Fractional Charge and Strong Correlation
By Jing Kong Middle Tennessee State University, USA - 11:45 - 12:00
Multiconfiguration Short-Range Density Functional Theory: Status and Perspectives
By Hans Jørgen Aa. Jensen University of Southern Denmark, Denmark 
14:00 - 14:30The Dilemma of Choosing the Right Functional
By Claudia Draxl Humboldt University of Berlin, Germany- 14:30 - 14:45
Large Scale Quasiparticle Self-Consistent GW-BSE Calculations with Low Scaling with System Size?
By Arno Förster Vrije Universiteit Amsterdam, The Netherlands - 14:45 - 15:00
A Density-based Basis Set Correction for wave function methods: Overview of Recent Developments and Results
By Emmanuel Giner Sorbonne Univeristé, France - 15:00 - 15:15
Correlation Functionals from the Møller-Plesset Adiabatic Connection: an Accurate Description of Noncovalent Interactions
By Timothy Daas Vrije Universiteit Amsterdam, The Netherlands - 15:15 - 15:30
Quantum Hydrodynamic Theory with Laplacian-Level Kinetic Energy Functionals
By Fabio Della Sala Institute for Microelectronics and Microsystems, Italy 
16:00 - 17:00Catalyst Design and Discovery for Carbon Dioxide Utilization from First Principles
By Emily A. Carter Princeton University, USA
17:00 - 17:30Density Functional Theory Calculations at the Basis Set Limit with Multiwavelets: from Benchmark Studies to Large Scale Systems
By Luca Frediani The Arctic University, Norway- 17:30 - 17:45
How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?
By Eduard Matito Donostia International Physics Center (DIPC), Spain - 17:45 - 18:00
Right Band Gaps for the Right Reason – Can One Get Hybrid Functional Accuracy at Semi-Local Cost from a Meta-GGA
By Timo Lebeda Universität Bayreuth, Germany - 18:00 - 18:15
Locally Range-Separated Local Hybrid Functionals – The Next Level on the Hybrid Functional Ladder
By Toni Maier Technical University Braunschweig, Germany - 18:15 - 18:30
r2SCAN-3c: A Robust Composite DFT method with Exceptional Performance for Reaction and Conformational Energies in Molecular and Periodic systems
By Jan-Michael Mewes University of Bonn, Germany 
18:30 - 19:00Noninteracting v-Representable Subspaces of Orbitals in the Kohn–Sham method
By Viktor N. Staroverov Western University, Canada
Tuesday
August 30
09:00 - 10:00Current Density-Functional Theory in a Convex Treatment
By Trygve Helgaker University of Oslo, Norway
10:00 - 10:30Putting Density Functional Theory to the Test in Machine-Learning Accelerated Discovery
By Heather J. Kulik Massachusetts Institute of Technology, USA- 11:00 - 11:15
Efficient Implementation of Machine Learning-Based Nonlocal Functionals for Molecules and Solids
By Kyle Bystrom Harvard University, USA - 11:15 - 11:30
A New Generation of Kinetic Functionals Based on the Yukawa Potential Kernel
By Eduardo Fabiano Institute for Microelectronics and Microsystems, Italy - 11:30 - 11:45
Towards ML-Accelerated Discovery of Nanocatalytic Mechanisms
By Dennis Salahub University of Calgary, Canada - 11:45 - 12:00
First-Principles Hund’s J: a Promising yet Intriguing Low-Cost Generalised Kohn-Sham Band-Gap Correction Device
By David O’Regan Trinity College Dublin, Ireland 
14:00 - 14:30Gulliver and Lilliputians: From Semi-Local to Non-Local Correlation in DFT
By Alexandre Tkatchenko University of Luxembourg, Luxembourg- 14:30 - 14:45
Spin-Current DFT for Spin-Orbit Coupling in Materials
By Jacques Desmarais University of Turin, Italy - 14:45 - 15:00
Second-Principles Modelling of ABO3 Perovskites with MULTIBINIT
By Louis Bastogne Université de Liège, Belgium - 15:00 - 15:15
Accurately Determining the Transition Temperature of Metal Halide Perovskites via RPA Calculations and Phase-Transferable Machine Learning Potentials
By Tom Braeckevelt Ghent University, Belgium - 15:15 - 15:30
Chemical Accuracy at Low Computational Cost with s-Functionals for the Kohn-Sham Correlation Energy
By Steffen Fauser Friedrich-Alexander Universität Erlangen-Nürnberg, Germany 
16:00 - 17:00Encoding Quantum Chemical Knowledge into Statistical Models
By Clémence Corminboeuf EPFL, Switzerland
17:00 - 17:30Atomic Properties: from Quantum Chemistry to Machine Learning
By Farnaz Heidar-Zadeh Queen´s University, Canada- 17:30 - 17:45
All-Atom Quantum Mechanical Calculation of the Second Harmonic Generation of Fluorescent Proteins
By Pierre Beaujean University of Namur, Belgium - 17:45 - 18:00
Molecular Dynamics at the Fourth Rung of DFT Jacob’s Ladder is Made Two Orders of Magnitude Faster
By Ritama Kar Indian Institute of Technology Kanpur, India - 18:00 - 18:15
A Walk through Mechanistic Landscapes using DFT-based Molecular Dynamics
By Ruben Van Lommel Vrije Universiteit Brussel, Belgium - 18:15 - 18:30
New Canaries in the DFT Coal Mine: Evaluating Density Sensitivities with Normalized Metrics
By Carlos Martín-Fernández KU Leuven, Belgium
Wednesday
August 31
09:00 - 10:00Large Scale and Linear Scaling DFT in the CONQUEST Code
By David Bowler University College London, UK
11:00 - 12:00About the Use of Model Results to Design Functionals
By Lucia Reining École Polytechnique, France
Thursday
September 1
09:00 - 10:00Improving the Reliability of TD-DFT for Systems Driven far from their Ground State
By Neepa T. Maitra Rutgers University-Newark, USA
10:00 - 10:30Understanding and Describing Excited States in Realistic Environments using Density-based Index
By Ilaria Ciofini Chimie ParisTech, France- 11:00 - 11:15
Generalising Conceptual DFT to Include the Effect of Strong Magnetic Fields
By Tom Irons University of Nottingham, United Kingdom - 11:15 - 11:30
Electronegativity Equalization: New Tools for an Old Problem
By Ángel Martín Pendás Universidad de Oviedo, Spain - 11:30 - 11:45
On the Predictive Power of Reactivity Descriptors
By Vincent Tognetti Université de Rouen, France - 11:45 - 12:00
Exact KS-DFT Diatomic Exchange Energy Contributions for Interacting Quantum Atoms Analysis
By Pedro Salvador Universitat de Girona, Spain - 12:00 - 12:15
Unlocking the Power of DFT Calculations for Complex Systems: From Solutions to OLED Devices
By Franco Egidi Software for Chemistry & Materials, The Netherlands 
14:00 - 14:30Accurate Solid-State Electronic and Optical Excitations from Screened Range-Separated Hybrid Functional Theory
By Leeor Kronik Weizmann Institute of Science, Israel
14:30 - 15:30Estimating Fluorescence Quantum Yields from TD-DFT: Successes and Challenges
By Denis Jacquemin University of Nantes, France- 16:00 - 16:20
Density Functional Theory Forms the Basis of Virtual Development: the Design of Battery Materials
By Stefan Knippenberg Solvay 
17:00 - 17:30How Can Excited States Help to Understand the Chemical Selectivity of Molecules in their Ground State?
By Christophe Morell Institute of Analytical Sciences, France- 17:30 - 17:45
A Frequency-Dependent Polarizable Force Field: ACKS2w
By YingXing Cheng Center for Molecular Modeling of Ghent University, Belgium - 17:45 - 18:00
Koopmans: an Open-Source Package for Accurately Predicting Spectral Properties
By Edward B. Linscott École Polytechnique Fédérale de Lausanne, Switzerland - 18:00 - 18:15
Explicitly Correlated Double Hybrid DFT: A Comprehensive Analysis of Basis Set Convergence for the GMTKN55 Benchmark Suite
By Nisha Mehta Weizmann Institute of Science, Israel - 18:15 - 18:30
Computationally Driven Organic Chemistry: Advances and Limitations of Density Functional Theory
By Boris Maryasin University of Vienna, Austria 
18:30 - 19:00Towards a Density-based Reactivity Approach in Density Functional Theory
By Shubin Liu University of North Carolina, USA
Friday
September 2
09:00 - 10:00The Missing Theory at the Heart of Density Functional Theory
By Kieron Burke University of California, USA
10:00 - 10:30Adventures in Quirky Corners of Chemical Space: Tunnelling Transport, Quantum Interference and Circular Currents
By Gemma C. Solomon University of Copenhagen, Denmark
11:00 - 11:30Simulating Phase Change Materials: How Crystal Bonding Features lead to the Formation of a non-Zachariasen Glass
By Jean-Yves Raty University of Liège, Belgium
11:30 - 12:00Connection between Water's Dynamical and Structural Properties: Insights from Ab Initio Simulations
By Marcella Iannuzzi University of Zurich, Switzerland
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Join the 19th International Conference on Density Functional Theory and its Applications in Brussels!