Hands-on Workshop Density-Functional Theory and Beyond:
Accuracy, Efficiency and Reproducibility in Computational Materials Science

Humboldt University, Berlin, Germany, July 31 to August 11, 2017

Welcome

Info

Previous Workshops

Workshop Program

Program Schedule: Detailed preliminary program of the proposed summer school.

Monday, July 31: Electronic structure theory for data-driven materials discovery
12:00 – 14:30Registration
14:30 - 14:45The OrganizersIntroductory remarks
14:45 - 15:45Matthias SchefflerMaterials discovery from electronic structure (download slides)
15:45 - 16:45Volker BlumPractical implementations of DFT I: Technical foundations and numerical methods (download slides)
16:45 - 17:15Coffee Break
17:15 - 19:00Poster Parade (2-minute talks by all participants)
19:00 - 20:00Dinner Break
20:00 - 22:00Poster Session I
 
Tuesday, August 1: Implementing DFT
09:00 - 10:00Hardy GrossExchange-correlation functionals (download slides)
10:00 - 11:00Alexandre TkatchenkoApproaches to van der Waals interactions (download slides)
11:00 - 11:30Coffee Break
11:30 - 12:30Oliver HofmannPractical implementations of DFT II: SCF, forces, and structure optimization (download slides)
12:30 - 14:00Lunch Break
14:00 - 18:00Henrik KowalskiTutorial 1: The basics of electronic structure theory (molecules and clusters) (talk slides, introduction (pdf), Tutorial 1 (zip))
18:00 - 19:00Dinner Break
19:00 - 20:30Georg HuhsIntroduction to Python (download slides)
19:00 - 22:00Extra computer time with tutors at hand
 
Wednesday, August 2: Periodic systems
09:00 - 10:00Sergey LevchenkoPeriodic systems: Concepts and numeric atom-centered orbitals (download slides)
10:00 - 11:00Xavier GonzePlane-wave pseudopotentials and projector augmented wave methods (download slides)
11:00 - 11:30Coffee Break
11:30 - 12:30Claudia DraxlAugmented planewave methods (download slides)
12:30 - 14:00Lunch Break
14:00 - 18:00William HuhnTutorial 2: The basics of electronic structure theory (periodic systems) (talk slides, introduction (pdf), Tutorial 2 (zip))
18:00 - 19:00Dinner Break
19:00 - 22:00Extra computer time with tutors at hand
 
Thursday, August 3: Benchmark data and sampling
09:00 - 10:00Stefaan CottenierReproducibility in density-functional theory calculations of solids (download slides)
10:00 - 11:00Igor Ying ZhangBasics and state of the art of quantum-chemistry methods for molecules, clusters, and materials (download slides)
11:00 - 11:30Coffee Break
11:30 - 12:30Thomas KoerzdoerferSpectroscopic benchmark datasets for molecules (download slides)
12:30 - 14:00Lunch Break
14:00 - 15:00Carsten BaldaufSampling and searching the conformational space of molecules (download slides)
15:00 - 18:00Mateusz MarianskiTutorial 3: Searching conformational space (talk slides, introduction (pdf), Tutorial 3 (zip))
18:00 - 19:00Dinner Break
19:00 - 22:00Extra computer time with tutors at hand
 
Friday, August 4: Time and length scales
09:00 - 10:00Lin LinElectronic-structure theory for large-scale simulations (download slides)
10:00 - 11:00Luca GhiringhelliAb initio statistical mechanics (download slides)
11:00 - 11:30Coffee Break
11:30 - 12:30Mariana RossiAb initio molecular dynamics (download slides)
12:30 - 14:00Lunch Break
14:00 - 18:00Yair LitmanTutorial 4: Ab initio molecular dynamics (talk slides, introduction (pdf), Tutorial 4 (zip))
18:00 - 19:00Dinner Break
19:00 - 22:00Extra computer time with tutors at hand
 
Saturday, August 5
09:30 - 12:00Jess WellendorffVirtual NanoLab interface to FHI-aims
12:30 – 13:30Lunch Break
14:00 -Excursion
 
Sunday, August 6
10:00 - 18:30Weekend research project with tutors at hand
18:30 - 20:00Working dinner
 
Monday, August 7: Machine learning
09:00 - 10:00Gabor CsanyiMachine learning for materials modelling (download slides)
10:00 - 11:00Matthias RuppMachine learning for quantum mechanics (download slides)
11:00 - 11:30Coffee Break
11:30 - 12:30Luca GhiringhelliCompressed sensing and screening for properties (download slides)
12:30 - 14:00Lunch Break
14:00 - 18:00Matthias Rupp, Emre Ahmetcik and Angelo ZilettiTutorial 5: Big-data analytics (Compressed sensing (pdf), Quantum Mechanics (zip))
18:00 - 19:00Dinner Break
19:00 - 22:00Poster Session II
 
Tuesday, August 8: Wavelets, statistical mechanics, and cluster expansion
09:00 - 10:00Stefan GoedeckerDFT with wavelets (download slides)
10:00 - 11:00Sergey LevchenkoAb initio thermodynamics (download slides)
11:00 - 11:30Coffee Break
11:30 - 12:30Peter KratzerKinetic Monte Carlo (download slides)
12:30 - 14:00Lunch Break
14:00 - 15:00Santiago RigamontiCluster expansion (download slides (pptx))
15:00 - 18:00Christopher SuttonTutorial 6: Cluster expansion (talk slides (pdf), introduction (pdf), Tutorial 6 (zip))
18:00 - 19:00Dinner Break
19:00 - 22:00Extra computer time with tutors at hand
 
Wednesday, August 9: High-throughput calculations, embedding quantum chemistry, and GW
09:00 - 10:00Stefano CurtaroloAfter you have learned everything about DFT-energy, you discover that you need entropy! (download slides)
10:00 - 11:00Harald OberhoferEmbedding quantum regions in classical environments (download slides)
11:00 - 11:30Coffee Break
11:30 - 12:30Patrick RinkeMany-body and GW (download slides)
12:30 - 14:00Lunch Break
14:00 - 18:00Milica TodorovicTutorial 7: Excited states and spectroscopy (talk slides (pdf), introduction (pdf), Tutorial 7 (zip))
18:00 -BBQ dinner
 
Thursday, August 10: Transport and Reactions
09:00 - 10:00Ferdinand EversElectronic transport (download slides)
10:00 - 11:00Christian CarbognoPhonons, electron-phonon coupling, and transport in solids (download slides)
11:00 - 11:30Coffee Break
11:30 - 12:30Karsten ReuterTowards first-principles chemical engineering (download slides)
12:30 - 14:00Lunch Break
14:00 - 18:00Maja-Olivia LenzTutorial 8: Phonons lattice, expansion, and band-gap renormalization (talk slides (pdf), introduction (pdf), Tutorial 8 (zip))
18:00 - 19:00Dinner Break
19:00 - 22:00Extra computer time with tutors at hand
 
Friday, August 11: The Next Frontiers
09:00 - 10:00Michele CeriottiDimensionality reduction for Big-Data analytics (download slides)
10:00 - 11:00Claudia DraxlExcited states and BSE (download slides)
11:00 - 11:30Coffee Break
11:30 - 12:30Paul KentQuantum Monte Carlo and exascale computing (download slides)
12:30 - 14:00Lunch and end of the Workshop
 

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

Hands-On workshop 2016 in Isfahan
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