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

Welcome

Arrival

Info

Workshop Program

Participants should arrive on May 2 as the program will start on Monday, May 2, in the afternoon.

Weekend Research Project: This intended as the time when you can either:

  • Finish parts of earlier tutorials,
  • Perform some special exercises that will be provided in time, or
  • Work on problems of your projects supported by the tutors.

If you do not yet have a clear idea what you want to do, you can also just diffuse in and check if someone does something interesting and join them eventually.

Program Schedule: This is our current estimate of the program. Minor aspects of the program may still change, so check back occasionally.

Monday, May 2: Opening and Introduction
14:00 - 14:45Hadi Akbarzadeh and Matthias SchefflerIntroductory Remarks
PDF (HA) PDF (MS)
14:45 - 15:15Maike Didero and Saeed BalalaieThe Humboldt Foundation
PDF (MD) PDF (SB)
15:15 - 15:45Break
15:45 - 16:45Matthias SchefflerElectronic Structure Theory Overview
PDF
16:45 - 17:15Break
17:15 - 19:00Poster Parade
19:00 - 20:00Dinner Break
20:00 - 22:00Poster Session I
 
Tuesday, May 3: Implementing DFT; Time Dependence
09:00 - 11:00Sergey LevchenkoDFT in Practice
PDF
11:00 - 11:30Break
11:30 - 12:30Ralph GebauerTime-Dependent Density-Functional Theory
PDF
12:30 - 14:00Lunch Break
14:00 - 19:00Practical Session 1: The Basics of Electronic Structure Theory (Molecules and Clusters)
PDF Tutorial (zip) Solutions (zip)
19:00 - 20:00Dinner Break
20:00 - 22:00Extra computer time with tutors at hand
 
Wednesday, May 4: Periodic Systems; Basic Formalisms of DFT
09:00 - 10:00Sergey LevchenkoPeriodic Structures
PDF
10:00 - 11:00Ralph GebauerThe Plane-Wave Pseudopotential Method
PDF
11:00 - 11:30Break
11:30 - 12:30Matthias SchefflerVan der Waals Interactions
PDF
12:30 - 14:00Lunch Break
14:00 - 19:00Sebastian KokottPractical Session 2: The Basics of Electronic Structure Theory (Periodic Systems)
PDF Tutorial (zip)
19:00 - 20:00Dinner Break
20:00 - 22:00Extra computer time with tutors at hand
 
Thursday, May 5: Periodic Systems (continued); Strong Correlation
09:00 - 10:00Claudia DraxlLinear Augmented Plane Waves
PDF
10:00 - 11:00Weitao YangDensity-Functional Theory and the Exchange-Correlation Functional
PDF
11:00 - 11:30Break
11:30 - 12:30Eva PavariniStrong Correlation and the LDA+DMFT approach
PDF
12:30 - 14:00Lunch Break
14:00 - 19:00Majid MortazaviPractical Session 3: Van der Waals
PDF Tutorial (zip)
19:00 - 20:00Dinner Break
20:00 - 22:00Extra computer time with tutors at hand
 
Friday, May 6: Exploring Conformational and Configurational Space
09:00 - 10:00Peter KratzerKinetic Monte Carlo: Coarse-Graining Time and Space
PDF
10:00 - 11:00Carsten BaldaufSampling and Searching the Conformational Space of Molecules
PDF
11:00 - 11:30Break
11:30 - 12:30Zaheer QasmiSearch for Minimum Energy Paths
PDF
12:30 - 14:00Lunch Break
14:00 - 19:00Carsten BaldaufPractical Session 4: Searching conformational space
PDF Tutorial (zip) Solutions (zip)
19:00 - 20:00Dinner Break
20:00 - 22:00Extra computer time with tutors at hand
 
Saturday, May 7: Weekend Research Project
10:00 - 12:00Weekend research project
Harmonic vibrations: PDF
Replica-exchange MD: PDF
RPA basis-set extrapolation: ZIP
Surface phase diagram: ZIP
Transition-state searching: ZIP
12:00 - 13:00Lunch Break
13:30 - 21:00Excursion and Conference Dinner
 
Sunday, May 8: Weekend Research Project
10:00 - 12:30Weekend research project
12:30 - 14:00Lunch Break
14:00 - 19:00Weekend research project
19:00 - 20:00Dinner Break
 
Monday, May 9: Molecular Dynamics
09:00 - 10:00Ali HassanaliBasics of Molecular Dynamics
PDF
10:00 - 11:00Mariana RossiAb initio Molecular Dynamics
PDF
11:00 - 11:30Break
11:30 - 12:30Luca GhiringhelliAb initio Statistical Mechanics
PDF
12:30 - 14:00Lunch Break
14:00 - 19:00Mateusz MarianskiPractical Session 5: Ab initio Molecular Dynamics
PDF Tutorial (zip) Solutions pt. 1 (zip) Solutions pt. 2 (zip)Solutions pt. 2 (zip)
19:00 - 20:00Dinner Break
20:00 - 22:00Poster Session II
 
Tuesday, May 10: Quality Control, Disorder; and Transport
09:00 - 10:00Numerical Quality Control in Computational Materials Databases
PDF
10:00 - 11:00S. Akbar JafariDisordered Electron Systems
PDF
11:00 - 11:30Break
11:30 - 12:30Peter KratzerElectronic Transport
PDF
12:30 - 14:00Lunch Break
14:00 - 15:00Christian CarbognoPhonons, Electron-Phonon Coupling, and Transport in Solids
PDF
15:00 - 19:00Christian CarbognoPractical Session 6: Phonons, Lattice Expansion, and Band-gap Renormalization
PDF Reference results: ZIP-1 ZIP-2 ZIP-3 ZIP-4 ZIP-5
19:00 - 20:00Dinner Break
20:00 - 22:00Extra computer time with tutors at hand
 
Wednesday, May 11: Benchmarking; Thermodynamics; Doping
09:00 - 10:00Markus SchneiderWave-Function Methods and Benchmark Datasets for Molecules
PDF
10:00 - 11:00Sergey LevchenkoAb initio Thermodynamics and Cluster Expansion
PDF
11:00 - 11:30Break
11:30 - 12:30M. R. MohammadizadehDoping and Vacancies Solids
PDF
12:30 - 14:00Lunch Break
14:00 - 19:00Christopher A. SuttonPractical Session 7: Cluster Expansion
PDF ZIP
19:00 - 20:00Dinner Break
20:00 - 22:00Extra computer time with tutors at hand
 
Thursday, May 12: Benchmarking (continued); Electronic excitation and spectroscopy
09:00 - 10:00Matthias SchefflerHigh-Level Calculations and Benchmark Datasets for Materials
PDF
10:00 - 11:00Claudia DraxlSpectroscopy from First Principles
PDF
11:00 - 11:30Break
11:30 - 12:30Patrick RinkeMany-Body Perturbation and GW
PDF
12:30 - 14:00Lunch Break
14:00 - 19:00Milica TodorovicPractical Session 8: Excited states
PDF ZIP Solutions PDF
19:00 - 20:00Dinner Break
20:00 - 22:00Extra computer time with tutors at hand
 
Friday, May 13: Real-world problems
09:00 - 10:00Nahid TalebiInteractions of Electrons with Electromagnetic Fields
10:00 - 11:00Abdollah LangariSpin Model Hamiltonians
PDF
11:00 - 11:30Break
11:30 - 12:30Luca GhiringhelliMachine Learning and Big Data
PDF
12:30 - 12:45The OrganizersClosing Remarks
12:45 - 14:00Lunch Break

For reference, the program and tutorials offered at past hands-on workshops can be found at the following links:

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