SCHEDULE

Program at a glance

View and download an overview of the program structure here

Full schedule

View and download the full conference program here

Below is an overview tentative schedule. Details of each symposium and the invited speakers can be consulted here.

Monday, August 25

11:45 Registration desk opens

14:00–14:15 Welcome

14:15–15:00 Plenary 1: Nicola Marzari

15:15–19:00 Symposia:

A1 Density and density-matrix functional theories
A6 Topological phonons and light-induced phenomena
B1 [1st part] Accelerating first-principles calculations across the scales: space, time and accuracy
B2 [1st part] Data driven statistics and configuration sampling
C2 First principles modelling of interfaces for energy storage and conversion

19:15 Early career researchers panel, Q&A and reception

The ‘Psi-k Early Career Researchers’ working group will host a careers and social event for early-career researchers, including a discussion session with a panel of researchers at a variety of career stages, followed by an informal drinks reception. The aim of this event is to give early career researchers – defined as those with a PhD working in academia without a permanent position – the chance to learn more about the panelists’ experience of obtaining their positions - in academia, at national labs and in industry - within the field of ab initio electronic structure, to discuss the challenges of this process, and to meet and talk with peers from across the community. The panel session will run for approximately 45 minutes, followed by drinks and canapes.

Tuesday, August 26

09:00–09:45 Plenary 2: Leeor Kronik

10:00–13:30 Symposia:

A2 [1st part] Recent advances in perturbative many-body methods and applications
A4 Out of equilibrium – from spectroscopy to warm-dense matter
B4 [1st part] High-throughput workflows and data analytics
B5 [1st part] Emerging artificial intelligence methods for computational materials discovery
C9 [1st part] Harnessing first-principles to understand and design functional materials
D1 Ethics and social responsibility

13:15–14:15 Lunch and poster session 1
Posters for symposia A1 A3 A5 A6 B8 B9 C2 C6 C8 D3

14:15–18:00 Symposia:

A9 Exciton phenomena (including exciton-phonon coupling) and dynamics in advanced materials
B1 [2nd part] Accelerating first-principles calculations across the scales: space, time and accuracy
B4 [2nd part] High-throughput workflows and data analytics
B6 Advanced many-body approaches to electronic structure: large-scale computations and low-scaling methods
C4 [1st part] Catalysis, electrochemistry, surfaces and interfaces
C5 Materials for information and communication
D4 Training methodologies in electronic structure: best practices and future directions

18:15–19:00 Plenary 3: Sharon Hammes Schiffer

Wednesday, August 27

09:00–09:45 Plenary 4: Lilia Boeri

10:00–13:30 Symposia:

A7 Recent developments and applications of DFT-based approaches to strong correlation and self-interaction
A8 Advances in quantum Monte Carlo
B7 Sharing software development practices across communities [Joint with CECAM]
C6 [1st part] Nanoscale materials (2D, 1D, 0D) and related phenomena
C9 [1st part] Harnessing first-principles to understand and design functional materials
D7 Collaborating early career investigators (CECI) award symposium

13:15–14:15 Lunch and poster session 2
Posters for symposia A2 A9 B4 B5 C4 C5 C7 C10 D4

14:15–18:30 Symposia:

A5 [1st part] Phonons, electron-phonon coupling and related phenomena
B2 [2nd part] Data driven statistics and configuration sampling
B3 Modern collaborative electronic structure development towards exascale and future hardware paradigms
B5 [2nd part] Emerging artificial intelligence methods for computational materials discovery
C1 Ab initio and artificial intelligence-driven design of structural materials
C3 Ab-initio exploration of quantum materials driven by correlations, topology, spin or orbitals
D3 Electronic structure calculations and molecular modeling in industry

18:45 MAD gala event
Separate registration required, details here

Thursday, August 28

09:00–09:45 Plenary 5: Roser Valentí

10:00–13:15 Symposia:

A3 [1st part] Advances and applications of non-perturbative many-body methods
A5 [2nd part] Phonons, electron-phonon coupling and related phenomena
B5 [3rd part] Emerging artificial intelligence methods for computational materials discovery
C7 Molecules, macromolecules and biomolecules
C10 The electronic structure of 2D moiré materials
D6 Volker Heine early career investigator (VHECI) award symposium

13:15–14:15 Lunch and poster session 3
Posters for symposia A4 A7 A8 B1 B2 B3 B6 B7 C1 C3 C9

14:00–17:45 Symposia:

A2 [2nd part] Recent advances in perturbative many-body methods and applications
A3 [2nd part] Advances and applications of non-perturbative many-body methods
B8 Electronic-structure simulations for large-scale facilities
B9 Quantum computing and other newly emerging technologies
C4 [2nd part] Catalysis, electrochemistry, surfaces and interfaces
C6 [2nd part] Nanoscale materials (2D, 1D, 0D) and related phenomena
D5 The policy and funding landscape for theory, simulations, and modeling

18:00–18:45 Plenary 6: Garnet Chan

18:45–19:00 Closing

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