Hands-on workshop and Humboldt-Kolleg: Density-Functional Theory and Beyond - Basic Principles and Modern Insights
Webpage: https://th.fhi-berlin.mpg.de/sitesub/meetings/DFT-workshop-2016/index.p…
This workshop will deal with the basics and recent advances of electronic-structure theory, especially density-functional theory. Such methods are widely used from biophysics to materials science and are a driving force for the discovery and design of molecules and materials. However, training new researchers to understand the intricacies of the methods is essential to seed further developments and high-profile applications. Our workshop covers basic topics, from the choice of functional or basis set to ways to account for relativity, magnetism, or long-range dispersion, and furthermore includes advanced topics like excited-state properties, free energies, and nuclear quantum effects. During this event, we will discuss these concepts and thereby raise awareness for success stories, problems, and current challenges.
The workshop features morning lectures that introduce basics and advanced topics. In the afternoons, participants will gain experience in hands-on sessions guided by skilled tutors. The main computational workhorse for the afternoon sessions will be the FHI-aims all-electron code, which embodies all necessary methods. The overall workshop, however, is not designed to teach a single code, but rather to introduce scientific concepts.
Opening and Introduction:
Hadi Akbarzadeh and Matthias Scheffler: Introductory Remarks PDF (HA) PDF (MS)
Maike Didero and Saeed Balalaie: The Humboldt Foundation PDF (MD) PDF (SB)
Matthias Scheffler: Electronic Structure Theory Overview PDF
Implementing DFT; Time Dependence
Sergey Levchenko: DFT in Practice PDF
Ralph Gebauer: Time-Dependent Density-Functional Theory PDF
Practical Session 1:
The Basics of Electronic Structure Theory (Molecules and Clusters) PDF Tutorial (zip) Solutions (zip)
| Wednesday, May 4: Periodic Systems; Basic Formalisms of DFT | ||
|---|---|---|
| 09:00 - 10:00 | Sergey Levchenko | Periodic Structures |
| 10:00 - 11:00 | Ralph Gebauer | The Plane-Wave Pseudopotential Method |
| 11:00 - 11:30 | Break | |
| 11:30 - 12:30 | Matthias Scheffler | Van der Waals Interactions |
| 12:30 - 14:00 | Lunch Break | |
| 14:00 - 19:00 | Sebastian Kokott | Practical Session 2: The Basics of Electronic Structure Theory (Periodic Systems) PDF Tutorial (zip) |
| 19:00 - 20:00 | Dinner Break | |
| 20:00 - 22:00 | Extra computer time with tutors at hand | |
| Thursday, May 5: Periodic Systems (continued); Strong Correlation | ||
| 09:00 - 10:00 | Claudia Draxl | Linear Augmented Plane Waves |
| 10:00 - 11:00 | Weitao Yang | Density-Functional Theory and the Exchange-Correlation Functional |
| 11:00 - 11:30 | Break | |
| 11:30 - 12:30 | Eva Pavarini | Strong Correlation and the LDA+DMFT approach |
| 12:30 - 14:00 | Lunch Break | |
| 14:00 - 19:00 | Majid Mortazavi | Practical Session 3: Van der Waals PDF Tutorial (zip) |
| 19:00 - 20:00 | Dinner Break | |
| 20:00 - 22:00 | Extra computer time with tutors at hand | |
| Friday, May 6: Exploring Conformational and Configurational Space | ||
| 09:00 - 10:00 | Peter Kratzer | Kinetic Monte Carlo: Coarse-Graining Time and Space |
| 10:00 - 11:00 | Carsten Baldauf | Sampling and Searching the Conformational Space of Molecules |
| 11:00 - 11:30 | Break | |
| 11:30 - 12:30 | Zaheer Qasmi | Search for Minimum Energy Paths |
| 12:30 - 14:00 | Lunch Break | |
| 14:00 - 19:00 | Carsten Baldauf | Practical Session 4: Searching conformational space PDF Tutorial (zip) Solutions (zip) |
| 19:00 - 20:00 | Dinner Break | |
| 20:00 - 22:00 | Extra computer time with tutors at hand | |
| Saturday, May 7: Weekend Research Project | ||
| 10:00 - 12:00 | Weekend research project Harmonic vibrations: PDF Replica-exchange MD: PDF RPA basis-set extrapolation: ZIP Surface phase diagram: ZIP Transition-state searching: ZIP |
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| 12:00 - 13:00 | Lunch Break | |
| 13:30 - 21:00 | Excursion and Conference Dinner | |
| Sunday, May 8: Weekend Research Project | ||
| 10:00 - 12:30 | Weekend research project | |
| 12:30 - 14:00 | Lunch Break | |
| 14:00 - 19:00 | Weekend research project | |
| 19:00 - 20:00 | Dinner Break | |
| Monday, May 9: Molecular Dynamics | ||
| 09:00 - 10:00 | Ali Hassanali | Basics of Molecular Dynamics |
| 10:00 - 11:00 | Mariana Rossi | Ab initio Molecular Dynamics |
| 11:00 - 11:30 | Break | |
| 11:30 - 12:30 | Luca Ghiringhelli | Ab initio Statistical Mechanics |
| 12:30 - 14:00 | Lunch Break | |
| 14:00 - 19:00 | Mateusz Marianski | Practical Session 5: Ab initio Molecular Dynamics PDF Tutorial (zip) Solutions pt. 1 (zip) Solutions pt. 2 (zip)Solutions pt. 2 (zip) |
| 19:00 - 20:00 | Dinner Break | |
| 20:00 - 22:00 | Poster Session II | |
| Tuesday, May 10: Quality Control, Disorder; and Transport | ||
| 09:00 - 10:00 | Numerical Quality Control in Computational Materials Databases |
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| 10:00 - 11:00 | S. Akbar Jafari | Disordered Electron Systems |
| 11:00 - 11:30 | Break | |
| 11:30 - 12:30 | Peter Kratzer | Electronic Transport |
| 12:30 - 14:00 | Lunch Break | |
| 14:00 - 15:00 | Christian Carbogno | Phonons, Electron-Phonon Coupling, and Transport in Solids |
| 15:00 - 19:00 | Christian Carbogno | Practical Session 6: Phonons, Lattice Expansion, and Band-gap Renormalization PDF Reference results: ZIP-1 ZIP-2 ZIP-3 ZIP-4 ZIP-5 |
| 19:00 - 20:00 | Dinner Break | |
| 20:00 - 22:00 | Extra computer time with tutors at hand | |
| Wednesday, May 11: Benchmarking; Thermodynamics; Doping | ||
| 09:00 - 10:00 | Markus Schneider | Wave-Function Methods and Benchmark Datasets for Molecules |
| 10:00 - 11:00 | Sergey Levchenko | Ab initio Thermodynamics and Cluster Expansion |
| 11:00 - 11:30 | Break | |
| 11:30 - 12:30 | M. R. Mohammadizadeh | Doping and Vacancies Solids |
| 12:30 - 14:00 | Lunch Break | |
| 14:00 - 19:00 | Christopher A. Sutton | Practical Session 7: Cluster Expansion PDF ZIP |
| 19:00 - 20:00 | Dinner Break | |
| 20:00 - 22:00 | Extra computer time with tutors at hand | |
| Thursday, May 12: Benchmarking (continued); Electronic excitation and spectroscopy | ||
| 09:00 - 10:00 | Matthias Scheffler | High-Level Calculations and Benchmark Datasets for Materials |
| 10:00 - 11:00 | Claudia Draxl | Spectroscopy from First Principles |
| 11:00 - 11:30 | Break | |
| 11:30 - 12:30 | Patrick Rinke | Many-Body Perturbation and GW |
| 12:30 - 14:00 | Lunch Break | |
| 14:00 - 19:00 | Milica Todorovic | Practical Session 8: Excited states PDF ZIP Solutions PDF |
| 19:00 - 20:00 | Dinner Break | |
| 20:00 - 22:00 | Extra computer time with tutors at hand | |
| Friday, May 13: Real-world problems | ||
| 09:00 - 10:00 | Nahid Talebi | Interactions of Electrons with Electromagnetic Fields |
| 10:00 - 11:00 | Abdollah Langari | Spin Model Hamiltonians |
| 11:00 - 11:30 | Break | |
| 11:30 - 12:30 | Luca Ghiringhelli | Machine Learning and Big Data |
| 12:30 - 12:45 | The Organizers | Closing Remarks |
| 12:45 - 14:00 | Lunch Break | |