| Tuesday, August 6: The Big Picture: Electronic Structure Theory |
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| 9:00 - 11:30 | | Registration (outside Kastler lecture hall, Adriatico guest house)
Participants arriving later can still register in the Conference Secretariat's office at the Adriatico Guest House (Office No. 1, Lower Level 1) during the morning hours. |
| 14:30 - 14:45 | Volker Blum, Ralph Gebauer | Introductory remarks |
| 14:45 - 15:45 | Matthias Scheffler | Electronic Structure Overview
Lecture_1_Scheffler_HandsOnDFT2013.pdf
|
| 15:45 - 16:45 | Stefano Baroni | Challenges Beyond Ground-State Electronic Structure Theory
Lecture_2_Baroni_HandsOnDFT2013.pdf
|
| 16:45 - 17:15 | Coffee Break |
| 17:15 - 19:00 | | Poster parade (2 min. talks by all participants) |
| 19:00 - 22:00 | Welcome Reception |
| Wednesday, August 7: The Basics of DFT |
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| 09:00 - 10:00 | Mark Casida | Exchange and Correlation
Lecture_3_Casida_HandsOnDFT2013.pdf
|
| 10:00 - 11:00 | Volker Blum | Electronic Structure Theory in Practice I
Lecture_4_Blum_HandsOnDFT2013.pdf
|
| 11:00 - 11:30 | Coffee Break |
| 11:30 - 12:30 | Oliver Hofmann | Electronic Structure Theory in Practice II
Lecture_5_Hofmann_HandsOnDFT2013.pdf
|
| 12:30 - 14:00 | Lunch Break |
| 14:00 - 18:00 | Lydia Nemec, Oliver Hofmann | Practical Session 1: The basics of electronic structure theory
Intro_Tutorial1_2013.pdf, Tutorial1_2013.pdf
|
| 18:00 - 19:00 | Break |
| 19:00 - 22:00 | | Poster session for participants (posters will be up for the whole week) |
| Thursday, August 8: Periodic Systems: Basic Concepts for Solids and Surfaces |
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| 09:00 - 10:00 | Nikolaj Moll | Periodic Systems: Concepts
Lecture_6_Moll_HandsOnDFT2013.pdf
|
| 10:00 - 11:00 | Ralph Gebauer | The Plane-Wave Pseudopotential Method
Lecture_7_Gebauer_HandsOnDFT2013.pdf
|
| 11:00 - 11:30 | Coffee Break |
| 11:30 - 12:30 | Claudia Draxl | The Augmented Plane Wave Method
Lecture_8_Draxl_HandsOnDFT2013.pdf
|
| 12:30 - 14:00 | Lunch Break |
| 14:00 - 18:00 | Franz Knuth, Sergey Levchenko | Practical Session 2: Periodic Systems: Bulk Materials, Band Structures and Densities of States
Intro_Tutorial2_2013.pdf, Tutorial2_2013.pdf
|
| 18:00 - 20:30 | Dinner Break |
| 20:30 - 22:00 | | Extra computer time with tutors on hand |
| Friday, August 9: Beyond LDA and GGA: Correlation & Bringing Back the Nuclei (I) |
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| 09:00 - 10:00 | Sergey Levchenko | Beyond DFT for Extended Systems
Lecture_9_Levchenko_HandsOnDFT2013.pdf
|
| 10:00 - 11:00 | Frank Neese | Electron Correlation: State of the Art in Quantum Chemistry
Lecture_10_Neese_HandsOnDFT2013.pdf
|
| 11:00 - 11:30 | Coffee Break |
| 11:30 - 12:30 | Jörg Neugebauer | "Real Materials": Ab Initio Thermodynamics |
| 12:30 - 14:00 | Lunch Break |
| 14:00 - 15:00 | Mariana Rossi | Ab Initio Molecular Dynamics
Lecture_12_Rossi_HandsOnDFT2013.pdf
|
| 15:00 - 18:00 | Carsten Baldauf, Adriana Supady,
Franziska Schubert, Mariana Rossi,
Luca Ghiringhelli | Practical Session 3: Ab initio Molecular Dynamics
Tutorial3_2013.pdf
|
| 18:00 - 20:30 | Dinner Break |
| 20:30 - 22:00 | | Extra computer time with tutors on hand |
| Saturday, August 10 |
|---|
| 09:00 - 12:30 | | Weekend research project with tutors on hand
CS_Constrained-Relaxation.pdf
CS_RPA-basis-sets.pdf
CS_anharmonic-vibrations.pdf
CS_embedding.pdf
CS_harmonic-vibrations.pdf
CS_minimum-energy-path.pdf, CS_minimum-energy-path.tgz
CS_replica-exchange_MD.pdf, CS_replica-exchange_MD.tgz
Microtutorial_PLUMED.pdf, Microtutorial_PLUMED.tgz
Microtutorial_Surface-Phase-Diagram.pdf, Microtutorial_Surface-Phase-Diagram.tgz
|
| 14:00 - | | Outing (with dinner) |
| Sunday, August 11 |
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| all day | | Weekend research project with tutors on hand |
| Monday, August 12: Spectroscopy and Transport |
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| 09:00 - 10:00 | Ferdinand Evers | Electronic Transport |
| 10:00 - 11:00 | Patrick Rinke | Many-Body and GW
Lecture_14_Rinke_HandsOnDFT2013.pdf
|
| 11:00 - 11:30 | Coffee Break |
| 11:30 - 12:30 | Heiko Appel | TDDFT and Optical Properties
Lecture_15_Appel_HandsOnDFT2013.pdf
|
| 12:30 - 14:00 | Lunch Break |
| 14:00 - 15:00 | Christian Carbogno | Charge and Heat Transport in Solids
Lecture_16_Carbogno_HandsOnDFT2013.pdf
|
| 15:00 - 18:00 | Karsten Rasim,
Christian Carbogno | Practical Session 4: Charge Transport in Solids at Finite Temperatures
Intro_Tutorial4_2013.pdf, Tutorial4_2013.pdf
|
| 18:00 - 20:30 | Dinner Break |
| 20:30 - 21:00 | N.N. | Open Stage: Summary of the weekend research project (Info-Lab) |
| 21:00 - 22:00 | | Extra computer time with tutors on hand |
| Tuesday, August 13: Beyond LDA and GGA: Correlation & Bringing Back the Nuclei (II) |
|---|
| 09:00 - 10:00 | Luca Ghiringhelli | From Ab Initio Molecular Dynamics to Statistical Mechanics
Lecture_17_Ghiringhelli_HandsOnDFT2013.pdf
|
| 10:00 - 11:00 | Alexandre Tkatchenko | Practical Approach to Dispersion Interactions
Lecture_18_Tkatchenko_HandsOnDFT2013.pdf
|
| 11:00 - 11:30 | Coffee Break |
| 11:30 - 12:30 | Roberto Car | Quantum Nuclei
Lecture_19_Car_HandsOnDFT2013.pdf
|
| 12:30 - 14:00 | Lunch Break |
| 14:00 - 18:00 | Fabio Caruso, Heiko Appel,
Patrick Rinke | Practical Session 5: Excited State Formalisms
Intro_Tutorial5_2013.pdf, Tutorial5_2013.pdf
|
| 18:00 - 20:30 | Dinner Break |
| 20:30 - 22:00 | | Extra computer time with tutors on hand |
| Wednesday, August 14: Large Scale and Multiscale |
|---|
| 09:00 - 10:00 | Peter Haynes | Linear Scaling DFT
Lecture_20_Haynes_HandsOnDFT2013.pdf
|
| 10:00 - 11:00 | Jörg Behler | Coarse-graining potential energy surfaces from ab initio data using artificial neural networks
Lecture_21_Behler_HandsOnDFT2013.pdf
|
| 11:00 - 11:30 | Coffee Break |
| 11:30 - 12:30 | Peter Kratzer | Coarse-Graining Time and Space: Kinetic Monte Carlo
Lecture_22_Kratzer_HandsOnDFT2013.pdf
|
| 12:30 - 14:00 | Lunch Break |
| 14:00 - 18:00 | Gus Hart, Conrad Rosenbrock,
Björn Bieniek | Practical Session 6: Multiscale
Intro_Tutorial6_2013.pdf, Tutorial6_2013.pdf
|
| 18:00 - 20:30 | Dinner Break |
| 20:30 - 22:00 | | Extra computer time with tutors on hand |
| Thursday, August 15: Towards Real-World Applications |
|---|
| 09:00 - 10:00 | Gus Hart | Deciphering the Materials Genome
Lecture_23_Hart_HandsOnDFT2013.pdf
|
| 10:00 - 11:00 | Michael Rieger | Computational Materials Science at BASF
Lecture_24_Rieger_HandsOnDFT2013.pdf
|
| 11:00 - 11:30 | Coffee Break |
| 11:30 - 12:30 | Ellen D. Williams | Frontiers for Basic Science (and Modelling) in Industry |
| 12:30 - 14:00 | Lunch Break and end of the workshop |
For reference, the program and tutorials offered at past hands-on workshops can be found at the following links:
