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Hands-on workshop and Humboldt-Kolleg: Density-Functional Theory and Beyond - Basic Principles and Modern Insights

isfahan2016

Poster | Gallery

Webpage: https://th.fhi-berlin.mpg.de/sitesub/meetings/dft-workshop-2016/


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
PDF
10:00 - 11:00 Ralph Gebauer The Plane-Wave Pseudopotential Method
PDF
11:00 - 11:30 Break  
11:30 - 12:30 Matthias Scheffler Van der Waals Interactions
PDF
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
PDF
10:00 - 11:00 Weitao Yang Density-Functional Theory and the Exchange-Correlation Functional
PDF
11:00 - 11:30 Break  
11:30 - 12:30 Eva Pavarini Strong Correlation and the LDA+DMFT approach
PDF
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
PDF
10:00 - 11:00 Carsten Baldauf Sampling and Searching the Conformational Space of Molecules
PDF
11:00 - 11:30 Break  
11:30 - 12:30 Zaheer Qasmi Search for Minimum Energy Paths
PDF
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
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
PDF
10:00 - 11:00 Mariana Rossi Ab initio Molecular Dynamics
PDF
11:00 - 11:30 Break  
11:30 - 12:30 Luca Ghiringhelli Ab initio Statistical Mechanics
PDF
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
PDF
10:00 - 11:00 S. Akbar Jafari Disordered Electron Systems
PDF
11:00 - 11:30 Break  
11:30 - 12:30 Peter Kratzer Electronic Transport
PDF
12:30 - 14:00 Lunch Break  
14:00 - 15:00 Christian Carbogno Phonons, Electron-Phonon Coupling, and Transport in Solids
PDF
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
PDF
10:00 - 11:00 Sergey Levchenko Ab initio Thermodynamics and Cluster Expansion
PDF
11:00 - 11:30 Break  
11:30 - 12:30 M. R. Mohammadizadeh Doping and Vacancies Solids
PDF
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
PDF
10:00 - 11:00 Claudia Draxl Spectroscopy from First Principles
PDF
11:00 - 11:30 Break  
11:30 - 12:30 Patrick Rinke Many-Body Perturbation and GW
PDF
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
PDF
11:00 - 11:30 Break  
11:30 - 12:30 Luca Ghiringhelli Machine Learning and Big Data
PDF
12:30 - 12:45 The Organizers Closing Remarks
12:45 - 14:00 Lunch Break

 

Hands-on workshop and Humboldt-Kolleg:

Density-Functional Theory and Beyond - Basic Principles and Modern Insights

Isfahan University of Technology, Isfahan, Iran, May 2 to 13, 2016