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
https://th.fhi-berlin.mpg.de/sitesub/meetings/dft-workshop-2016/
Opening and Introduction
Introductory Remarks - Hadi Akbarzadeh and Matthias Scheffler ( PDF(HA) - PDF(MS) )
The Humboldt Foundation - Maike Didero and Saeed Balalaie ( PDF(MD) - PDF(SB) )
Electronic Structure Theory Overview - Matthias Scheffler (PDF)
Implementing DFT; Time Dependence
DFT in Practice - Sergey Levchenko (PDF)
Time-Dependent Density-Functional Theory - Ralph Gebauer (PDF)
Practical Session 1: The Basics of Electronic Structure Theory (Molecules and Clusters) - PDF Tutorial (zip) Solutions (zip)
Periodic Systems; Basic Formalisms of DFT
Periodic Structures - Sergey Levchenko (PDF)
The Plane-Wave Pseudopotential Method - Ralph Gebauer (PDF)
Van der Waals Interactions - Matthias Scheffler (PDF)
Practical Session 2: The Basics of Electronic Structure Theory (Periodic Systems) - Sebastian Kokott - PDF Tutorial (zip)
Periodic Systems (continued); Strong Correlation
Linear Augmented Plane Waves - Claudia Draxl (PDF)
Density-Functional Theory and the Exchange-Correlation Functional - Weitao Yang (PDF)
Strong Correlation and the LDA+DMFT approach - Eva Pavarini (PDF)
Practical Session 3: Van der Waals - Majid Mortazavi - PDF Tutorial (zip)
Exploring Conformational and Configurational Space
Kinetic Monte Carlo: Coarse-Graining Time and Space - Peter Kratzer (PDF)
Sampling and Searching the Conformational Space of Molecules - Carsten Baldauf (PDF)
Search for Minimum Energy Paths - Zaheer Qasmi (PDF)
Practical Session 4: Searching conformational space - Carsten Baldauf - PDF Tutorial (zip) Solutions (zip)
Weekend Research Project
Harmonic vibrations: PDF
Replica-exchange MD: PDF
RPA basis-set extrapolation: ZIP
Surface phase diagram: ZIP
Transition-state searching: ZIP
Molecular Dynamics
Basics of Molecular Dynamics - Ali Hassanali (PDF)
Ab initio Molecular Dynamics - Mariana Rossi (PDF)
Ab initio Statistical Mechanics - Luca Ghiringhelli (PDF)
Practical Session 5: Ab initio Molecular Dynamics - Mateusz Marianski - PDF Tutorial (zip) Solutions pt. 1 (zip) Solutions pt. 2 (zip)Solutions pt. 2 (zip)
Quality Control, Disorder; and Transport
Numerical Quality Control in Computational Materials Databases (PDF)
Disordered Electron Systems - S. Akbar Jafari (PDF)
Electronic Transport - Peter Kratzer (PDF)
Phonons, Electron-Phonon Coupling, and Transport in Solids - Christian Carbogno (PDF)
Practical Session 6: Phonons, Lattice Expansion, and Band-gap Renormalization - Christian Carbogno - PDF Reference results: ZIP-1 ZIP-2 ZIP-3 ZIP-4 ZIP-5
Benchmarking; Thermodynamics; Doping
Wave-Function Methods and Benchmark Datasets for Molecules - Markus Schneider (PDF)
Ab initio Thermodynamics and Cluster Expansion - Sergey Levchenko (PDF)
Doping and Vacancies Solids - M. R. Mohammadizadeh (PDF)
Practical Session 7: Cluster Expansion - Christopher A. Sutton - PDF ZIP
Benchmarking (continued); Electronic excitation and spectroscopy
High-Level Calculations and Benchmark Datasets for Materials - Matthias Scheffler (PDF)
Spectroscopy from First Principles - Claudia Draxl (PDF)
Many-Body Perturbation and GW - Patrick Rinke (PDF)
Practical Session 8: Excited states - Milica Todorovic - PDF ZIP Solutions PDF
Real-world problems
Spin Model Hamiltonians - Abdollah Langari (PDF)
Machine Learning and Big Data - Luca Ghiringhelli (PDF)