Hands-on workshop density-functional theory and beyond:
First-principles simulations of molecules and materials

Held at the Harnack-Haus of the Max Planck Society
Berlin, Germany, July 13 - July 23, 2015

Welcome

Arrival

Contact:

Workshop Program

Participants should arrive on July 13 as the program will start on Tuesday, July 14, in the morning. The last event in the schedule of the hands-on workshop will be lunch on Thursday, July 23. The conference fee covers your accommodation from July 13 to July 23 (10 nights) and essentially all meals from breakfast July 14 to lunch on July 23.

Weekend Research Project: This intended as the time when you can either try the parts of tutorials that you did not manage in time or you work on one of the micro-tutorials or cheat sheets that are listed below in the table. 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.

Abstract and Program Booklet (updated): hands_on_workshop_2015_booklet.pdf

Program Schedule:

Tuesday, July 14: Basic Formalism of DFT
8:45 - 9:00Goethe HallBlum/Baldauf/SchefflerIntroductory remarks
9:00 - 10:00Goethe HallMatthias SchefflerElectronic structure overview
PDF
10:00 - 11:00Goethe HallJohn PerdewFirst principles and 'the functional'
PDF
11:00 - 11:30Meitner HallCoffee Break
11:30 - 12:30Goethe HallAdrienn RuzsinszkyNew functionals
PDF
12:30 - 14:00RestaurantLunch Break
14:00 - 15:00Goethe HallFerdinand EversElectronic transport
PDF
15:00 - 15:30Meitner HallCoffee Break
15:30 - 17:30Goethe HallPoster parade
18:00 - 19:00RestaurantDinner Break
19:00 - 22:00Meitner HallGet-Together and Poster Session
 
Wednesday, July 15: Implementing DFT
9:00 - 10:00Goethe HallVolker BlumThe nuts and bolts of electronic structure theory: Technical foundations and numerical methods
PDF
10:00 - 11:00Goethe HallSelf Consistency Cycle, Forces, and Structure Optimization
PDF
11:00 - 11:30Meitner HallCoffee Break
11:30 - 12:30Goethe HallArvid IhrigHybrid Functionals and the Resolution of Identity
PDF
12:30 - 14:00RestaurantLunch Break
14:00 - 18:00Goethe HallTutorial 1: The basics of electronic structure theory
Instructions and Files
18:00 - 19:00RestaurantDinner Break
19:00 - 22:00Goethe HallExtra computer time with tutors at hand
 
Thursday, July 16: Periodic Systems
9:00 - 10:00Goethe HallSergey LevchenkoPeriodic Systems
PDF
10:00 - 11:00Goethe HallChris PickardPlane-wave pseudopotentials and PAW
PDF
11:00 - 11:30Meitner HallCoffee Break
11:30 - 12:30Goethe HallChristoph Friedrich(Augmented) plane waves
PDF
12:30 - 14:00RestaurantLunch Break
14:00 - 18:00Goethe HallWill HuhnTutorial 2: Periodic Systems
Instructions and Files
18:00 - 19:00RestaurantDinner Break
19:00 - 22:00Goethe HallExtra computer time with tutors at hand
 
Friday, July 17: Molecular dynamics, statistical mechanics, sampling
9:00 - 10:00Goethe HallRoland NetzMD based statistical mechanics
PDF
10:00 - 11:00Goethe HallLuca GhiringhelliAb initio MD and nuclear quantum effects
PDF
11:00 - 11:30Meitner HallCoffee Break
11:30 - 12:30Goethe HallSaswata BhattacharyaSearching with an accuracy cascade
PDF
12:30 - 14:00RestaurantLunch Break
14:00 - 18:00Goethe HallMateusz MarianskiTutorial 3: Ab initio molecular dynamics
Instructions and Files
18:00 - 19:00RestaurantDinner Break
19:00 - 22:00Goethe HallExtra computer time with tutors at hand
 
Saturday, July 18: Weekend Research Project
10:00 - 12:30Goethe HallWeekend research project
Anharmonic vibrations: Instructions
Harmonic vibrations: Instructions
Constrained relaxation: Instructions
Path-integral MD with i-PI and FHI-aims: Instructions; Slides; Files
Using PLUMED with FHI-aims: Instructions; Slides; Files
QM/MM embedding: Instructions
Replica-exchange MD: Instructions; Files
RPA basis-set extrapolation: Instructions
Surface phase diagram: Instructions; Files
Transition-state search: Instructions; Files
12:30 - 14:00RestaurantLunch Break
14:00Excursion
 
Sunday, July 19: Weekend Research Project
10:00 - 12:30Goethe HallWeekend research project
12:30 - 14:00Lunch Break
14:00 - 18:00Goethe HallWeekend research project
18:00 - 19:00RestaurantDinner Break
 
Monday, July 20: Validation, optoelectronics, transport
9:00 - 10:00Goethe HallPavel HobzaWave-function based methods and validation data sets
10:00 - 11:00Goethe HallIgor Ying ZhangTest sets and benchmark techniques for materials science
PDF
11:00 - 11:30Meitner HallCoffee Break
11:30 - 12:30Goethe HallMarkus ReiherVibrational spectroscopy
PDF
12:30 - 14:00RestaurantLunch Break
14:00 - 15:00Goethe HallChristian CarbognoPhonons, Electron-Phonon Coupling and Transport in Solids
PDF
15:00 - 18:00Goethe HallChristian CarbognoTutorial 4: Phonons, Lattice Expansion, and Band-gap Renormalization
Instructions and Files
18:00 - 19:00RestaurantDinner Break
19:00 - 22:00Goethe HallExtra computer time with tutors at hand
 
Tuesday, July 21: Electronic spectroscopy
9:00 - 10:00Goethe HallAlexandre TkatchenkoVan der Waals
PDF
10:00 - 11:00Goethe HallPatrick RinkePrediction of electronic spectra from first principles
PDF
11:00 - 11:30Meitner HallCoffee Break
11:30 - 12:30Goethe HallChris Van de WalleOptoelectronic Materials
PDF
12:30 - 14:00RestaurantLunch Break
14:00 - 18:00Goethe HallPatrick RinkeTutorial 5: Excited states
Instructions
Introduction
Solutions
Files
18:00 - 19:00RestaurantDinner Break
19:00 - 22:00Meitner HallGet-Together and Poster Session
 
Wednesday, July 22: Navigating materials and compound space I
9:00 - 10:00Goethe HallFawzi MohamedDatabase infrastructure for electronic structure calculations
PDF
10:00 - 11:00Goethe HallMatthias RuppStatistical learning
PDF
11:00 - 11:30Meitner HallCoffee Break
11:30 - 12:30Goethe HallGus HartMultiscale
PDF
12:30 - 14:00RestaurantLunch Break
14:00 - 18:00Goethe HallGus HartTutorial 6: Multiscale
Instructions and Files
18:00 - 19:00RestaurantDinner Break
19:00 - 22:00Goethe HallExtra computer time with tutors at hand
 
Thursday, July 23: Navigating materials and compound space II
9:00 - 10:00Goethe HallLuca GhiringhelliBig data analytics in materials science
PDF
10:00 - 11:00Goethe HallJess WellendorffHow Electronic Structure Theory is Used in Industry
PDF
11:00 - 11:30Meitner HallCoffee Break
11:30 - 12:30Goethe HallBoris KozinskyIndustrial applications of electronic structure theory
12:30RestaurantLunch and end of workshop

Poster dimensions: The poster boards can accommodate posters up to a height of 143 cm and a width of 113 cm. For example, A0 portrait format should work. We do not handle poster printing.

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

Hands-On workshop 2014 in Los Angeles
Hands-On workshop 2013 in Trieste
Hands-On workshop 2011 in Berlin