Workshop Program
Program Schedule
Summer school material will be uploaded step by step into the program. Please check back occasionally.
The booklet with program, abstracts, and information can be downloaded here: PDF
Dear poster presenter, most of you have submitted an abstract for a poster and we look forward to actually seeing them! Recommended size is A0, i.e. 841 mm wide and 1190 mm high (portrait orientation). We will also inform soon about the poster parade on the first day. Posters are supposed to be up during the first week.
| Monday August 26th Day 1: Data-driven materials discovery | ||
|---|---|---|
| 12:00 - 14:30 | Registration | |
| 14:30 - 14:45 | The Organizers | Introductory remarks |
| 14:45 - 15:45 | Matthias Scheffler | Materials discovery from electronic-structure theory (PDF) |
| 15:45 - 16:45 | Erich Runge | Density-functional theory (PDF) |
| 16:45 - 17:15 | Coffee Break | |
| 17:15 - 20:15 | Poster parade and poster session | |
| Tuesday August 27th Day 2: Implementing DFT | ||
| 09:00 - 10:00 | Volker Blum | Practical implementations of DFT I: Technical foundations and numerical methods (PDF) |
| 10:00 - 11:00 | Florian Knoop | Practical implementations of DFT II: SCF, forces, and structure optimization (PDF) |
| 11:00 - 11:30 | Coffee Break | |
| 11:30 - 12:30 | Nicola Marzari | Plane-wave and pseudopotential methods (PDF) |
| 12:30 - 14:30 | Lunch Break | |
| 14:30 - 19:30 | Sebastian Kokott | Tutorial 1: Basic aspects of using (high-performance) computing for materials modeling (Files) |
| Wednesday August 28th Day 3: Accuracy and infrastructure | ||
| 09:00 - 10:00 | Sergey V. Levchenko | Periodic systems: Concepts and numeric atom-centered orbitals (PDF) |
| 10:00 - 11:00 | Andreas Grüneis | Basics and state-of-the-art of quantum-chemistry methods for molecules, clusters, and materials |
| 11:00 - 11:30 | Coffee Break | |
| 11:30 - 12:30 | Alexandre Tkatchenko | Approaches to van der Waals interactions (PDF) |
| 12:30 - 14:30 | Lunch Break | |
| 14:30 - 19:30 | Maria Dragoumi | Tutorial 2: The basics of electronic structure theory (molecules and clusters) (Files) |
| Thursday August 29th Day 4: Periodic systems, global search | ||
| 09:00 - 10:00 | Sergey V. Levchenko | Ab initio thermodynamics (PDF) |
| 10:00 - 11:00 | Volker Blum | Electronic-Structure Infrastructure (ELSI) (PDF) |
| 11:00 - 11:30 | Coffee Break | |
| 11:30 - 12:30 | Scott M. Woodley | Global optimization for nanosystems |
| 12:30 - 14:30 | Lunch Break | |
| 14:30 - 15:30 | David Casanova | The use of spin-flip excitations in DFT: theory and applications (PDF) |
| 15:30 - 19:30 | Sara Panahian Jand | Tutorial 3: The basics of electronic structure theory (periodic systems) (Files) |
| Friday August 30th Day 5: Thermodynamics and Time Evolution; Python-ASE | ||
| 09:00 - 10:00 | Weitao Yang | Recent developments in exchange-correlation functionals (PDF) |
| 10:00 - 11:00 | Peter Kratzer | Kinetic Monte Carlo (PDF) |
| 11:00 - 11:30 | Coffee Break | |
| 11:30 - 12:30 | Paul Kent | Quantum Monte Carlo (PDF) |
| 12:30 - 13:30 | Morten Gjerding | Python-ASE and -ASR (PDF) |
| 13:30 - 15:30 | Lunch Break | |
| 15:30 - 19:30 | Ask Hjorth Larsen | Tutorial 4: Python-ASE (Files) (PDF) |
| Saturday August 31th: Free Tutorials | ||
| Excursion | ||
| Sunday September 1st: Free Tutorials | ||
| 17:00 - 20:00 | Free Tutorials | |
| Monday September 2nd Day 6: Quasiparticle approaches: DFT and beyond | ||
| 09:00 - 10:00 | Patrick Rinke | Charged Excitations (GW) (PDF) |
| 10:00 - 11:00 | Claudia Draxl | Neutral Excitations (BSE) (PDF) |
| 11:00 - 11:30 | Coffee Break | |
| 11:30 - 12:30 | Miguel Alexandre Marques | Neutral Excitations (TDDFT) (PDF) |
| 12:30 - 14:30 | Lunch Break | |
| 14:30 - 15:30 | Xinguo Ren | RPA and Beyond (PDF) |
| 15:30 - 19:30 | Dorothea Golze | Tutorial 5: Excited states and spectroscopy (Files) |
| Tuesday September 3rd Day 7: Transport and Reactions | ||
| 09:00 - 10:00 | Christian Carbogno | From Harmonic Vibrations to Strongly Anharmonic Heat Transport: Ab initio Nuclear Dynamics in Solids (PDF) |
| 10:00 - 11:00 | Stefano Sanvito | Electronic transport – electron-spin coupling (PDF) |
| 11:00 - 11:30 | Coffee Break | |
| 11:30 - 12:30 | Susan Sinnott | Reactive force fields for large simulations |
| 12:30 - 14:30 | Lunch Break | |
| 14:30 - 15:30 | Christian Carbogno | Electron-Phonon Coupling and Electronic Transport in Solids from First Principles (PDF) |
| 15:30 - 15:45 | Thomas Purcell | Developing High-Throughput Thermal Transport Workflows (PDF) |
| 15:45 - 19:30 | Florian Knoop | Tutorial 6: Phonons lattice, expansion, and band-gap renormalization (PDF) (Files) |
| Wednesday September 4th Day 8: Time and length scales | ||
| 09:00 - 10:00 | Karsten Reuter | Towards first-principles chemical engineering (PDF) |
| 10:00 - 11:30 | Luca Ghiringhelli | Ab initio statistical mechanics and molecular dynamics (PDF) |
| 11:30 - 12:00 | Coffee Break | |
| 12:00 - 13:00 | Danny Perez | Accelerated molecular dynamics (PDF) |
| 13:00 - 15:00 | Lunch Break | |
| 15:00 - 19:00 | Yair Litman | Tutorial 7: Ab initio molecular dynamics (Files) |
| Thursday September 5th Day 9: Multiscale and machine learning | ||
| 09:00 - 10:00 | Stefano Curtarolo | Entropy in materials modeling |
| 10:00 - 10:30 | Coffee Break | |
| 10:30 - 11:30 | Bjørk Hammer | Neural networks |
| 11:30 - 12:30 | Luca Ghiringhelli | Big-data analytics for materials science (PDF) |
| 12:30 - 14:30 | Lunch Break | |
| 14:30 - 19:30 | Luca Ghiringhelli/Marcel Langer | Tutorial 8: Big-data analytics (Files) |
| Friday September 6th Day 10: The Next Frontiers | ||
| 09:00 - 09:30 | Claudia Draxl | The NOMAD Project (PDF) |
| 09:30 - 10:00 | Geoffroy Hautier | The Materials Project |
| 10:00 - 10:30 | Stefano Curtarolo | The AFLOW Project |
| 10:30 - 11:00 | Coffee Break | |
| 11:00 - 11:45 | Nicholas Hine | Electronic-structure theory for large-scale simulations |
| 11:45 - 12:30 | Nikolaj Moll | Quantum computing - Progress towards applications |
| 12:30 - 12:45 | The organizers | Closing remarks |
| 12:45 - 13:45 | Lunch and end of the School | |
For reference, the program and tutorials offered at past hands-on workshops can be found at the following links:
Hands-On workshop 2018 in Peking
Hands-On workshop 2017 in Berlin
Hands-On workshop 2016 in Isfahan
Hands-On workshop 2015 in Berlin
Hands-On workshop 2014 in Los Angeles
Hands-On workshop 2013 in Trieste
Hands-On workshop 2011 in Berlin
Page last modified on November 04, 2021, at 05:26 PM EST