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Detailed Program
Detailed Program
Day 1: 22 July, 2024 (Mon)
Day 1: 22 July, 2024 (Mon)
08:30 — 08:45 Registration
08:45 — 09:00 Welcome & Introduction
09:00 — 09:40 Andreas K. Theophilou
To Be Announced
09:40 — 10:20 E.K.U. Gross
10:20 — 10:40 Coffee Break
10:40 — 11:20 Ágnes Nagy
Ensemble Density Functional Theory with Spherically Symmetric Densities
11:20 — 11:45 Jacques Desmarais
Spin-Orbit Couplings with Strong Correlation and Ensemble DFT
11:45 — 12:15 Formal Discussion
12:15 — 14:00 Lunch Break
14:00 — 14:40 Michael Filatov
Ensemble Density Functional Methodology as a Tool for Modelling Photochemistry
14:40 — 15:20 Emmanuel Fromager
15:20 — 15:40 Coffee Break
15:40 — 16:20 Tim Gould
Ensemblisation as a path to excited states
16:20 — 16:45 Jack Taylor
16:45 — 17:15 Formal Discussion
Day 2: 23 July, 2024 (Tue)
Day 2: 23 July, 2024 (Tue)
09:00 — 09:40 Samuel B. Trickey
Two Distinct Uses of Ensemble DFT: Spin-crossover and Free-energy Exchange-Correlation Functionals
09:40 — 10:20 Alberto Castro
Hybrid quantum-classical systems: entropy, equilibrium ensembles, and molecular dynamic
10:20 — 10:50 Coffee Break
10:50 — 11:30 Attila Cangi
Machine Learning in Density Functional Theory: Physics-Informed Neural Networks and Neural Operators
11:30 — 12:00 Formal Discussion
12:00 — 13:30 Lunch Break
13:30 — 15:00 Tour at Cathedral
15:00 — 15:40 Leeor Kronik
Ensemble generalized Kohn-Sham Theory: From formalism to applications
15:40 — 16:20 Irene D'Amico
Density Functional Theory for Quantum Thermodynamics
16:20 — 16:40 Formal Discussion
16:40 — 17:00 Coffee Break
Mini-talks (7 min + 3 min of discussions)
17:00 — 17:10 Gil Amoyal
Perturbative Ensemble Density Functional Theory Applied to Charge Transfer Excitations
17:10 — 17:20 Alessandro Bello
17:20 — 17:30 Antonio Palamara
Thermal density functional theory approach to quantum thermodynamics in quenched many-body systems
17:30 — 18:30 Poster Session (Selection of the best poster at the end of the session)
Day 3: 24 July, 2024 (Wed)
Day 3: 24 July, 2024 (Wed)
09:40 — 10:20 Lucia Reining
Linear functionals: motivations and design
09:40 — 10:20 Ferdi Aryasetiawan
Density-Functional Approach to Green’s Function
10:20 — 10:40 Coffee Break
10:40 — 11:20 Matt Hodgson
Exploring Ensemble Density Functional Theory with the iDEA code
11:20 — 11:45 David O'Regan
Tilted Plane Condition on the Energy of Finite Fermionic Systems
11:45 — 12:15 Formal Discussion
12:15 — 14:40 Lunch Break + Visit at Castle College
14:40 — 15:20 Andrew Wibowo-Teale
Calculating an adiabatic connection for excitation energies using ensemble density-functional theory
15:20 — 16:00 Eli Kraisler
16:00 — 16:20 Coffee Break
16:20 — 16:45 Marco Govoni
16:45 — 17:15 Formal Discussion
19:00 — 22:00 Social Dinner
Day 4: 25 July 2024 (Thu)
Day 4: 25 July 2024 (Thu)
09:00 — 09:40 Kieron Burke
New exact conditions in ensemble DFT
09:40 — 10:20 Stefan Kurth
Can one transfer insights from lattice DFT to real-space DFT?
10:20 — 10:40 Coffee Break
10:40 — 11:20 Carsten A. Ullrich
DFT perspective(s) on spin gaps
11:20 — 11:45 Carlos Benavides-Riveros
Quantum simulation of excited states inspired on ensemble density functional theory
11:45 — 12:15 Formal Discussion
12:15 — 14:00 Lunch Break
14:00 — 14:40 Gianluca Levi
Orbital-optimized density functional calculations of excited electronic states
14:40 — 15:20 Nektarios Lathiotakis
Kohn Sham potentials in ensemble DFT via density inversion and the OEP method
15:20 — 15:40 Coffee Break
15:40 — 16:05 Steffen Fauser
Density-functional theory with σ-functionals for highly accurate energies and molecular properties
16:05 — 16:35 Formal Discussion
16:35 — 17:20 On the Future of EDFT
17:20 — 17:35 Closing Words
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