HoW exciting! 2023
Keynote Speakers
- Kieron Burke, University of California, Irvine
- Miguel Marques, Research Center Future Energy Materials and Systems & Ruhr University Bochum
- Lucia Reining, Ecole Polytechnique Palaiseau
- Ronaldo Rodrigues Pelá, Zuse Institute Berlin
- Julio Gutiérrez, Barcelona Supercomputing Center
- Andris Gulans, University of Latvia
- Silvana Botti, Research Center Future Energy Materials and Systems & Ruhr University Bochum
- Alexander Buccheri, Max-Planck-Institute for the Structure and Dynamics of Matter
- José Pizarro, FAIRmat Berlin
- Feliciano Giustino, University of Texas
- Fabio Caruso, University of Kiel
- Carlos-Andres Palma, Chinese Academy of Sciences, Beijing
- Joshua Kas, University of Washington
- Andrivo Rusydi, National University of Singapore
- Francesco Sottile, ETSF and Ecole Polytechnique, Palaiseau
- Deyu Lu, Brookhaven National Laboratory
- Jens Biegert, IFTO Barcelona Institute of Science and Technology
- Carsten Ullrich, University of Missouri
- Marcel Reutzel, Georg-August-Universität Göttingen
- Jorge Sofo, Department of Physics and Materials Research Institute, The Pennsylvania State University
- Saskia Fischer, Humboldt-Universität zu Berlin
- Cécile Hébert, Ecole Polytechnique Fédérale de Lausanne
- Christoph Friedrich, Forschungszentrum Jülich
- Christoph Koch, Humboldt-Universität zu Berlin
- Peter Puschnig, Universität Graz
- Eva Unger, Helmhotz-Zentrum Berlin
- Maria Antonietta Loi, University of Groningen
- Saptarshi Das, Materials Research Institute, Pennsylvania State University
☛ Instructions for the "HoW exciting! 2023" Hands-on Sessions
☛ Instructions for the "IMPRS 2023" Hands-on Sessions
Program of the "HoW exciting! 2023" Hands-on Tutorial (August 2-7)
Wednesday, August 2 |
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| 12:30 - 14:00 |
Registration (Foyer of the Gerthsen-Hörsaal, Physics Department, Newtonstr. 15) |
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| 14:00 - 14:10 | Gerthsen-Hörsaal | Opening | |
| 14:10 - 15:10 | Gerthsen-Hörsaal | Kieron Burke | Basic DFT (PDF) |
| 15:10 - 16:10 | Gerthsen-Hörsaal | Claudia Draxl & Sven Lubeck |
(L)APW+lo method for DFT calculations (PDF) |
| 16:10 - 16:30 | Coffee break | ||
| 16:30 - 17:00 | Gerthsen-Hörsaal | Pasquale Pavone |
exciting in a nutshell (PDF) |
| 17:00 - 19:00 | PC Pool | Hands-on session | |
| 19:00 - 20:30 | Dinner | ||
| 20:30 - 22:00 | PC Pool | Hands-on session | |
Thursday, August 3
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| 9:00 - 10:00 | Gerthsen-Hörsaal | Kieron Burke | Advanced DFT (PDF) |
| 10:00 - 10:30 | Gerthsen-Hörsaal | Cecilia Vona | Hybrid functionals in exciting (PDF) |
| 10:30 - 11:00 | Coffee break | ||
| 11:00 - 12:30 | PC Pool | Hands-on session | |
| 12:30 - 14:00 | Lunch | ||
| 14:00 - 15:00 | PC Pool | Hands-on session | |
| 15:00 - 15:30 | Gerthsen-Hörsaal | Miguel Marques | The Libxc library (PDF) |
| 15:30 - 16:00 | Gerthsen-Hörsaal | Miguel Marques | Lattice dynamics (PDF) |
| 16:00 - 16:30 | Gerthsen-Hörsaal | Sebastian Tillack | Lattice dynamics from linear response (PDF) |
| 16:30 - 17:00 | Coffee break | ||
| 17:00 - 19:00 | PC Pool | Hands-on session | |
| 19:00 - 21:00 | Dinner | ||
| 21:00 - 22:00 | PC Pool | Hands-on session | |
Friday, August 4
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| 9:00 - 10:00 | Gerthsen-Hörsaal | Lucia Reining | TDDFT (PDF) |
| 10:00 - 10:45 | Gerthsen-Hörsaal | Ronaldo Rodrigues Pelá | RT-TDDFT and molecular dynamics (PDF) |
| 10.45 - 11:15 | Coffee break | ||
| 11:15 - 12:45 | PC Pool | Hands-on session | |
| 12:45 - 14:00 | Lunch | ||
| 14:00 - 14:45 | Gerthsen-Hörsaal | Lucia Reining | The GW approximation: band structures and more (PDF) |
| 14:45 - 15:15 | Gerthsen-Hörsaal | Manoar Hossain | GW in exciting (PDF) |
| 15:15 - 15:30 | Coffee break | ||
| 15:30 - 16:15 | Gerthsen-Hörsaal | Lucia Reining | The Bethe-Salpeter equation (PDF) |
| 16:15 - 16:45 | Gerthsen-Hörsaal | Benedikt Maurer | BSE in exciting (PDF) |
| 16:45 - 17:00 | Coffee break | ||
| 17:00 - 19:00 | PC Pool | Hands-on session | |
| 19:00 - 21:00 | Dinner | ||
| 21:00 - 22:00 | PC Pool | Hands-on session | |
Saturday, August 5
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| 9:00 - 9:30 | Gerthsen-Hörsaal | Pasquale Pavone |
Structure optimization and elasticity (PDF) |
| 9:30 - 10:00 | Gerthsen-Hörsaal | Santiago Rigamonti | Cluster expansion with CELL (PDF) |
| 10:00 - 11:00 | PC Pool | Hands-on session | |
| 11:00 - 11:20 | Coffee break | ||
| 11:20 - 12:30 | PC Pool | Hands-on session | |
| 12:30 - 14:00 | Lunch | ||
| Exascale computing | |||
| 14:00 - 14:30 | Gerthsen-Hörsaal | Andris Gulans | Davidson eigensolver - faster ground state calculations for sparse and iolow-dimensional systems |
| 14:30 - 15:00 | Gerthsen-Hörsaal | Julio Gutiérrez | High-performance electronic-structure calculations in the exascale era io(PDF) |
| 15:00 - 15:30 | Gerthsen-Hörsaal | Kieron Burke | Machine learning in electronic structure (PDF) |
| 15:30 - 16:00 | Gerthsen-Hörsaal | Alexander Buccheri | Towards exascale LAPW: Sirius integration in exciting (PDF) |
| 16:00 - 16:30 | Coffee break | ||
| 16:30 - 19:00 | PC Pool | Hands-on session | |
| 19:00 - 21:00 | Dinner | ||
| 21:00 - 22:00 | PC Pool | Hands-on session | |
Sunday, August 6
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| Data-driven materials science | |||
| 9:00 - 9:45 | Gerthsen-Hörsaal | José Pizarro |
FAIR data management for ground- and excited-state calculations (PDF) |
| 9:45 - 10:30 | Gerthsen-Hörsaal | Silvana Botti | Accelerating materials discovery: high-throughput calculations, iodatabases and machine learning (PDF) |
| 10:30 - 11:00 | Gerthsen-Hörsaal | Martin Kuban |
Data analysis and quality assessment by fingerprinting (PDF) |
| 11:00 - 11:30 | Coffee break | ||
| 11:30 - 12:45 | PC Pool | Hands-on session | |
| 12:45 - 14:00 | Lunch | ||
| 14:00 | Excursion | ||
Monday, August 7
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| 9:00 - 11:00 | PC Pool | Hands-on session: User projects | |
| 11:00 - 11:30 | Coffee break | ||
| 11:30 - 12:30 | PC Pool | Hands-on session: User projects | |
| 12:30 - 13:55 | Lunch | ||
Program of the "HoW exciting! 2023" Workshop (August 7-10)
Monday, August 7 |
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| 12:30 - 13:55 |
Registration (Foyer of the Gerthsen-Hörsaal, Physics Department, Newtonstr. 15) |
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| Session 1: Electron-phonon coupling |
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| 13:55 - 14:00 | Gerthsen-Hörsaal | Opening | |
| 14:00 - 14:45 | Gerthsen-Hörsaal | Feliciano Giustino | Towards a first-principles many-body theory of polarons |
| 14:45 - 15:30 | Gerthsen-Hörsaal | Fabio Caruso | Electron-phonon coupling in light-driven solids: From ab initio theory to ionovel physical phenomena (PDF) |
| 15:30 - 16:00 | Coffee break | ||
| 16:00 - 16:45 | Gerthsen-Hörsaal | Santiago Rigamonti | Cluster-expansion for configuration and vibrational entropy (PDF) |
| 16:45 - 17:30 | Gerthsen-Hörsaal | Carlos-Andres Palma | Electron-phonon coupling in single molecules (PDF on demand) |
| 17:45 - 21:00 | Poster session (link) | ||
| 19:00 - 20:30 | Dinner | ||
Tuesday, August 8
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| Session 2: Core-level spectroscopy | |||
| 9:00 - 9:45 | Gerthsen-Hörsaal | Joshua Kas | Ab initio x-ray spectroscopy: Green's function approaches |
| 9:45 - 10:30 | Gerthsen-Hörsaal | Andrivo Rusydi | X-ray absorption spectroscopy and modeling of scattering factors of iocondensed matter |
| 10:30 - 10:45 | Coffee break | ||
| 10:45 - 11:30 | Gerthsen-Hörsaal | Francesco Sottile | X-ray absorption and resonant inelastic X-ray scattering: All-electron vs. iopseudo-potential many-body approaches (link) |
| 11:30 - 11:50 | Gerthsen-Hörsaal | Nasrin Farahani | CT1: Theoretical description of x-ray absorption spectroscopy of ioexcitons (PDF) |
| 11:50 - 12:10 | Gerthsen-Hörsaal | Tatiana Bezriadina | CT2: Theoretical description of X-ray absorption by laser-driven ioelectronic system |
| 12:10 - 12:55 | Gerthsen-Hörsaal | Deyu Lu | Data-driven X-ray absorption spectroscopy analysis: Benchmark, iodatabase, and machine learning |
| 12:55 - 14:00 | Lunch | ||
| Session 3: Time-resolved spectroscopy |
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| 14:00 - 14:45 | Gerthsen-Hörsaal | Jens Biegert | Attosecond und ultrafast optics (PDF) |
| 14:45 - 15:30 | Gerthsen-Hörsaal | Carsten Ullrich | Linear-response and real-time TDDFT for excitons in solids (PDF) |
| 15:30 - 16:00 | Coffee break | ||
| 16:00 - 16:45 | Gerthsen-Hörsaal | Marcel Reutzel | Formation of interlayer excitons in space and time |
| 16:45 - 17:05 | Gerthsen-Hörsaal | Ignacio Gonzalez Oliva | CT3: Hybrid excitations and electron-phonon interactions in iopyrene@MoS2 (PDF) |
| 17:05 - 17:25 | Gerthsen-Hörsaal | Davis Zavickis | CT4: Adaptively compressed exchange in LAPW |
| 17:25 - 17:45 | Gerthsen-Hörsaal | Line Jelver | CT5: Plasmons and the associated nonlinearities in phosphorene ionanoribbons (PDF) |
| 17:45 - 18:15 | Gerthsen-Hörsaal | Marco Malvestuto | CT6: Time-resolved RIXS of graphite |
| 19:00 | Social Dinner | ||
Wednesday, August 9
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| Session 4: Carrier transport | |||
| 9:00 - 10:00 | Gerthsen-Hörsaal | Jorge Sofo | Generalized quantum Langevin equation for transport: The case for iointerband coherences in the electrical conductivity (PDF) |
| 10:00 - 10:20 | Gerthsen-Hörsaal | Nakib Haider Protik | CT7: Dragful electron-phonon transport - elphbolt a year and a half on io(PDF) |
| 10:20 - 10:55 | Coffee break | ||
| 10:55 - 11:15 | Gerthsen-Hörsaal | Marti Raya-Moreno |
CT8: Is "wild" nanostructuration a "new" enemy for thermoelectricity? |
| 11:15 - 12:00 | Gerthsen-Hörsaal | Saskia Fischer | Transport properties in ß-Ga2O3 thin films (PDF) |
| 12:00 - 14:00 | Lunch | ||
| Session 5: Electron spectroscopy |
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| 14:00 - 14:45 | Gerthsen-Hörsaal | Cécile Hébert | Electron spectroscopies in transmission electron microscopy: what can iowe measure? |
| 14:45 - 15:30 | Gerthsen-Hörsaal | Christoph Friedrich | Electron-plasmon and electron-magnon scattering in elementary ioferromagnets from first principles: The GWT self-energy |
| 15:30 - 15:50 | Gerthsen-Hörsaal | Janis Uzulis | CT9: Radial Kohn-Sham solver - core orbitals in hybrid calculations (PDF) |
| 15:50 - 16:20 | Coffee break | ||
| 16:20 - 17:05 | Gerthsen-Hörsaal | Christoph Koch | Exploring the frontiers of electron microscopy |
| 17:05 - 17:50 | Gerthsen-Hörsaal | Peter Puschnig | Photoemission orbital tomography for excitons (PDF) |
| 19:00 | Dinner | ||
Thursday, August 10
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| Session 6: Applications and devices | |||
| 9:00 - 9:45 | Gerthsen-Hörsaal | Maria Antonietta Loi | Hot carriers in Sn-based perovskites |
| 9:45 - 10:30 | Gerthsen-Hörsaal | Eva Unger | Managing PV research data from inception to deployment in NOMAD |
| 10:30 - 11:00 | Coffee break | ||
| 11:00 - 11:45 | Gerthsen-Hörsaal | Saptarshi Das | Optoelectronic devices based on two-dimensional materials for ioneuromorphic edge applications |
| 12:00 | Lunch | ||