Hands-On DFT and Beyond: High-throughput screening and big-data analytics, towards exascale computational materials science

Hands-On DFT and Beyond: High-throughput screening and big-data analytics, towards exascale computational materials science

University of Barcelona, Barcelona, Spain, August 26th to September 6th, 2019

Workshop Program

Program Schedule

Summer school material will be uploaded step by step into the program. Please check back occasionally.

The booklet with program, abstracts, and information can be downloaded here: PDF

Dear poster presenter, most of you have submitted an abstract for a poster and we look forward to actually seeing them! Recommended size is A0, i.e. 841 mm wide and 1190 mm high (portrait orientation). We will also inform soon about the poster parade on the first day. Posters are supposed to be up during the first week.

Monday August 26th Day 1: Data-driven materials discovery
12:00 - 14:30Registration
14:30 - 14:45The OrganizersIntroductory remarks
14:45 - 15:45Matthias SchefflerMaterials discovery from electronic-structure theory (PDF)
15:45 - 16:45Erich RungeDensity-functional theory (PDF)
16:45 - 17:15Coffee Break
17:15 - 20:15Poster parade and poster session
 
Tuesday August 27th Day 2: Implementing DFT
09:00 - 10:00Volker BlumPractical implementations of DFT I: Technical foundations and numerical methods (PDF)
10:00 - 11:00Florian KnoopPractical implementations of DFT II: SCF, forces, and structure optimization (PDF)
11:00 - 11:30Coffee Break
11:30 - 12:30Nicola MarzariPlane-wave and pseudopotential methods (PDF)
12:30 - 14:30Lunch Break
14:30 - 19:30Sebastian KokottTutorial 1: Basic aspects of using (high-performance) computing for materials modeling (Files)
 
Wednesday August 28th Day 3: Accuracy and infrastructure
09:00 - 10:00Sergey V. LevchenkoPeriodic systems: Concepts and numeric atom-centered orbitals (PDF)
10:00 - 11:00Andreas GrüneisBasics and state-of-the-art of quantum-chemistry methods for molecules, clusters, and materials
11:00 - 11:30Coffee Break
11:30 - 12:30Alexandre TkatchenkoApproaches to van der Waals interactions (PDF)
12:30 - 14:30Lunch Break
14:30 - 19:30Maria DragoumiTutorial 2: The basics of electronic structure theory (molecules and clusters) (Files)
 
Thursday August 29th Day 4: Periodic systems, global search
09:00 - 10:00Sergey V. LevchenkoAb initio thermodynamics (PDF)
10:00 - 11:00Volker BlumElectronic-Structure Infrastructure (ELSI) (PDF)
11:00 - 11:30Coffee Break
11:30 - 12:30Scott M. WoodleyGlobal optimization for nanosystems
12:30 - 14:30Lunch Break
14:30 - 15:30David CasanovaThe use of spin-flip excitations in DFT: theory and applications (PDF)
15:30 - 19:30Sara Panahian JandTutorial 3: The basics of electronic structure theory (periodic systems) (Files)
 
Friday August 30th Day 5: Thermodynamics and Time Evolution; Python-ASE
09:00 - 10:00Weitao YangRecent developments in exchange-correlation functionals (PDF)
10:00 - 11:00Peter KratzerKinetic Monte Carlo (PDF)
11:00 - 11:30Coffee Break
11:30 - 12:30Paul KentQuantum Monte Carlo (PDF)
12:30 - 13:30Morten GjerdingPython-ASE and -ASR (PDF)
13:30 - 15:30Lunch Break
15:30 - 19:30Ask Hjorth LarsenTutorial 4: Python-ASE (Files) (PDF)
 
Saturday August 31th: Free Tutorials
Excursion
 
Sunday September 1st: Free Tutorials
17:00 - 20:00Free Tutorials
 
Monday September 2nd Day 6: Quasiparticle approaches: DFT and beyond
09:00 - 10:00Patrick RinkeCharged Excitations (GW) (PDF)
10:00 - 11:00Claudia DraxlNeutral Excitations (BSE) (PDF)
11:00 - 11:30Coffee Break
11:30 - 12:30Miguel Alexandre MarquesNeutral Excitations (TDDFT) (PDF)
12:30 - 14:30Lunch Break
14:30 - 15:30Xinguo RenRPA and Beyond (PDF)
15:30 - 19:30Dorothea GolzeTutorial 5: Excited states and spectroscopy (Files)
 
Tuesday September 3rd Day 7: Transport and Reactions
09:00 - 10:00Christian CarbognoFrom Harmonic Vibrations to Strongly Anharmonic Heat Transport: Ab initio Nuclear Dynamics in Solids (PDF)
10:00 - 11:00Stefano SanvitoElectronic transport – electron-spin coupling (PDF)
11:00 - 11:30Coffee Break
11:30 - 12:30Susan SinnottReactive force fields for large simulations
12:30 - 14:30Lunch Break
14:30 - 15:30Christian CarbognoElectron-Phonon Coupling and Electronic Transport in Solids from First Principles (PDF)
15:30 - 15:45Thomas PurcellDeveloping High-Throughput Thermal Transport Workflows (PDF)
15:45 - 19:30Florian KnoopTutorial 6: Phonons lattice, expansion, and band-gap renormalization (PDF) (Files)
 
Wednesday September 4th Day 8: Time and length scales
09:00 - 10:00Karsten ReuterTowards first-principles chemical engineering (PDF)
10:00 - 11:30Luca GhiringhelliAb initio statistical mechanics and molecular dynamics (PDF)
11:30 - 12:00Coffee Break
12:00 - 13:00Danny PerezAccelerated molecular dynamics (PDF)
13:00 - 15:00Lunch Break
15:00 - 19:00Yair LitmanTutorial 7: Ab initio molecular dynamics (Files)
 
Thursday September 5th Day 9: Multiscale and machine learning
09:00 - 10:00Stefano CurtaroloEntropy in materials modeling
10:00 - 10:30Coffee Break
10:30 - 11:30Bjørk HammerNeural networks
11:30 - 12:30Luca GhiringhelliBig-data analytics for materials science (PDF)
12:30 - 14:30Lunch Break
14:30 - 19:30Luca Ghiringhelli/Marcel LangerTutorial 8: Big-data analytics (Files)
 
Friday September 6th Day 10: The Next Frontiers
09:00 - 09:30Claudia DraxlThe NOMAD Project (PDF)
09:30 - 10:00Geoffroy HautierThe Materials Project
10:00 - 10:30Stefano CurtaroloThe AFLOW Project
10:30 - 11:00Coffee Break
11:00 - 11:45Nicholas HineElectronic-structure theory for large-scale simulations
11:45 - 12:30Nikolaj MollQuantum computing - Progress towards applications
12:30 - 12:45The organizersClosing remarks
12:45 - 13:45Lunch and end of the School

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

Hands-On workshop 2018 in Peking
Hands-On workshop 2017 in Berlin
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

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Page last modified on September 12, 2019, at 10:59 AM EST