Day by Day

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Sunday
August 28
Monday
August 29
Tuesday
August 30
Wednesday
August 31
Thursday
September 1
Friday
September 2

18:00 - 20:00
Welcome Reception

With the support of visit.brussels
Networking
Where
Panoramic Hall

08:30 - 09:00
Grand Opening
09:00 - 10:00
Eliminating the Systematic Delocalization and Static Correlation Errors in DFT
By Weitao Yang Duke University, USA
10:00 - 10:30
The Quest for Exchange-Correlation Functionals that Balance Accuracy and Efficiency
By Stephan Kümmel University of Bayreuth, Germany
10:30 - 11:00
Coffee Break
11:00 - 11:15
Range-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
12:00 - 14:00
Lunch time!
14:00 - 14:30
The 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
15:30 - 16:00
Coffee Break
16:00 - 17:00
Catalyst Design and Discovery for Carbon Dioxide Utilization from First Principles
By Emily A. Carter Princeton University, USA
17:00 - 17:30
Density 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 - 19:00
Noninteracting v-Representable Subspaces of Orbitals in the Kohn–Sham method
By Viktor N. Staroverov Western University, Canada

09:00 - 10:00
Current Density-Functional Theory in a Convex Treatment
By Trygve Helgaker University of Oslo, Norway
10:00 - 10:30
Putting Density Functional Theory to the Test in Machine-Learning Accelerated Discovery
By Heather J. Kulik Massachusetts Institute of Technology, USA
10:30 - 11:00
Coffee Break
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
12:00 - 14:00
Lunch time!
14:00 - 14:30
Gulliver 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
15:30 - 16:00
Coffee Break
16:00 - 17:00
Encoding Quantum Chemical Knowledge into Statistical Models
By Clémence Corminboeuf EPFL, Switzerland
17:00 - 17:30
Atomic 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
19:00 - 21:00
Poster Session

With the support of The Journal of Chemical Physics
Networking
Where
Panoramic Hall

09:00 - 10:00
Improving the Reliability of TD-DFT for Systems Driven far from their Ground State
By Neepa T. Maitra Rutgers University-Newark, USA
10:00 - 10:30
Understanding and Describing Excited States in Realistic Environments using Density-based Index
By Ilaria Ciofini Chimie ParisTech, France
10:30 - 11:00
Coffee Break
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
12:15 - 14:00
Lunch Time!
14:00 - 14:30
Accurate Solid-State Electronic and Optical Excitations from Screened Range-Separated Hybrid Functional Theory
By Leeor Kronik Weizmann Institute of Science, Israel
14:30 - 15:30
Estimating Fluorescence Quantum Yields from TD-DFT: Successes and Challenges
By Denis Jacquemin University of Nantes, France
15:30 - 16:00
Coffee Break
16:00 - 17:00
DFT & Industry
16:00 - 16:20
Density Functional Theory Forms the Basis of Virtual Development: the Design of Battery Materials
By Stefan Knippenberg Solvay
16:20 - 16:40
DFT@Umicore – Benefits for Materials Development
By Alexander Hofmann Umicore
16:40 - 17:00
Materials Design: Partner for Industrial Research
By Volker Eyert Materials Design SARL
17:00 - 17:30
How 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 - 19:00
Towards a Density-based Reactivity Approach in Density Functional Theory
By Shubin Liu University of North Carolina, USA

Sunday

Monday

Tuesday

Wednesday

Thursday

Friday

Welcome Reception

Grand Opening

Eliminating the Systematic Delocalization and Static Correlation Errors in DFT

The Quest for Exchange-Correlation Functionals that Balance Accuracy and Efficiency

Coffee Break

Range-Separated Hybrids and Double Hybrids Made Simple: an Overview on How to Build and Apply this Last Generation of Density-Functional Approximation

Multilevel Density Functional Theory

Density Functional Solution for Fractional Charge and Strong Correlation

Multiconfiguration Short-Range Density Functional Theory: Status and Perspectives

Lunch time!

The Dilemma of Choosing the Right Functional

Large Scale Quasiparticle Self-Consistent GW-BSE Calculations with Low Scaling with System Size?

A Density-based Basis Set Correction for wave function methods: Overview of Recent Developments and Results

Correlation Functionals from the Møller-Plesset Adiabatic Connection: an Accurate Description of Noncovalent Interactions

Quantum Hydrodynamic Theory with Laplacian-Level Kinetic Energy Functionals

Coffee Break

Catalyst Design and Discovery for Carbon Dioxide Utilization from First Principles

Density Functional Theory Calculations at the Basis Set Limit with Multiwavelets: from Benchmark Studies to Large Scale Systems

How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?

Right Band Gaps for the Right Reason – Can One Get Hybrid Functional Accuracy at Semi-Local Cost from a Meta-GGA

Locally Range-Separated Local Hybrid Functionals – The Next Level on the Hybrid Functional Ladder

r2SCAN-3c: A Robust Composite DFT method with Exceptional Performance for Reaction and Conformational Energies in Molecular and Periodic systems

Noninteracting v-Representable Subspaces of Orbitals in the Kohn–Sham method

Current Density-Functional Theory in a Convex Treatment

Putting Density Functional Theory to the Test in Machine-Learning Accelerated Discovery

Coffee Break

Efficient Implementation of Machine Learning-Based Nonlocal Functionals for Molecules and Solids

A New Generation of Kinetic Functionals Based on the Yukawa Potential Kernel

Towards ML-Accelerated Discovery of Nanocatalytic Mechanisms

First-Principles Hund’s J: a Promising yet Intriguing Low-Cost Generalised Kohn-Sham Band-Gap Correction Device

Lunch time!

Gulliver and Lilliputians: From Semi-Local to Non-Local Correlation in DFT

Spin-Current DFT for Spin-Orbit Coupling in Materials

Second-Principles Modelling of ABO3 Perovskites with MULTIBINIT

Accurately Determining the Transition Temperature of Metal Halide Perovskites via RPA Calculations and Phase-Transferable Machine Learning Potentials

Chemical Accuracy at Low Computational Cost with s-Functionals for the Kohn-Sham Correlation Energy

Coffee Break

Encoding Quantum Chemical Knowledge into Statistical Models

Atomic Properties: from Quantum Chemistry to Machine Learning

All-Atom Quantum Mechanical Calculation of the Second Harmonic Generation of Fluorescent Proteins

Molecular Dynamics at the Fourth Rung of DFT Jacob’s Ladder is Made Two Orders of Magnitude Faster

A Walk through Mechanistic Landscapes using DFT-based Molecular Dynamics

New Canaries in the DFT Coal Mine: Evaluating Density Sensitivities with Normalized Metrics

Poster Session

Large Scale and Linear Scaling DFT in the CONQUEST Code

Testing the Hell out of DFT Codes

Coffee Break

About the Use of Model Results to Design Functionals

Lunch time!

Free Afternoon

Banquet

Improving the Reliability of TD-DFT for Systems Driven far from their Ground State

Understanding and Describing Excited States in Realistic Environments using Density-based Index

Coffee Break

Generalising Conceptual DFT to Include the Effect of Strong Magnetic Fields

Electronegativity Equalization: New Tools for an Old Problem

On the Predictive Power of Reactivity Descriptors

Exact KS-DFT Diatomic Exchange Energy Contributions for Interacting Quantum Atoms Analysis

Unlocking the Power of DFT Calculations for Complex Systems: From Solutions to OLED Devices

Lunch Time!

Accurate Solid-State Electronic and Optical Excitations from Screened Range-Separated Hybrid Functional Theory

Estimating Fluorescence Quantum Yields from TD-DFT: Successes and Challenges

Coffee Break

DFT & Industry

Density Functional Theory Forms the Basis of Virtual Development: the Design of Battery Materials

DFT@Umicore – Benefits for Materials Development

Materials Design: Partner for Industrial Research

How Can Excited States Help to Understand the Chemical Selectivity of Molecules in their Ground State?

A Frequency-Dependent Polarizable Force Field: ACKS2w

Koopmans: an Open-Source Package for Accurately Predicting Spectral Properties

Explicitly Correlated Double Hybrid DFT: A Comprehensive Analysis of Basis Set Convergence for the GMTKN55 Benchmark Suite

Computationally Driven Organic Chemistry: Advances and Limitations of Density Functional Theory

Towards a Density-based Reactivity Approach in Density Functional Theory