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Frontiers of Electronic-Structure Theory at the ... (No replies)

claudia
2 years ago
claudia 2 years ago

Also the next Spring Meeting of the German Physical Society, taking place from March 26-31, 2023 in Dresden, will feature its traditional Focus Session on Frontiers of Electronic-Structure Theory. This time, the focus will by on Large-scale Calculations Enabled by Sharing Developments and Tools (see abstract below). Contributions from all sub-fields of electronic-structure theory are more than welcome, of course.

The Focus Session is jointly supported by the Surface Science and Semiconductor Physics divisions of the DPG and endorsed by the Psi-k network.

More information about the conference can be found at its website:
https://www.dpg-physik.de/veranstaltungen/2023/dpg-fruehjahrstagung-skm?set_language=en

Note that the deadline for abstract submission is Dec. 1, 2022:
https://skm23.dpg-tagungen.de/programm/abstract

Hope to see you in Dresden!
Claudia Draxl, Andris Gulans, Xavier Gonze, and Dorothea Golze

Abstract
Electronic-structure calculations, based on density-functional theory (DFT) and methodology beyond, are getting increasingly involved as they face the following challenges: First, investigations of modern materials typically require large unit cells, owing to complex crystal structures, mixed compositions, internal interfaces, etc. Second, at the same time, they often require advanced methods, including hybrid functionals of DFT, Green-function techniques from many-body perturbation theory (MBPT), high-level wavefunction-based methods like coupled-cluster (CC) theory, or quantum Monte-Carlo simulations. All these methods should ideally be implemented in scientific software that is running efficiently on modern supercomputers. With both methodology and computer architectures exhibiting increasing complexity, collaborative development and shared tools, including ready-to-use libraries and codes, are becoming indispensable.

This interdisciplinary symposium will cover recent progress in the broad area of electron-structure methods and highly-sophisticated tools that enable the entire community to explore most exciting materials from different perspectives to either predict peculiar features or get insight into measured counterparts. The invited talks will be given by leading and emerging experts in the field. Contributed talks and posters will be from researchers working on developing methods and tools as well as applications to advanced materials.

 




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Ab initio (from electronic structure) calculation of complex processes in materials