Please notice that the deadline for free-of-charge participation is over. Participation to the tutorial is still possible. In this case, a conference fee of 200 Euro (including also lunches, excursion, coffee breaks, and social dinner) will be required.
The up-to-date workshop program can be downloaded either here in the Files section or at the exciting-code web site: http://exciting-code.org.
The main goal of this tutorial is to introduce young scientists to the theoretical foundations of state-of-the-art first-principles techniques based on and going beyond densitiy-functional theory (DFT) through keynote lectures given by world-leading experts. On the same occasion, young scientist will have the opportunity to put this knowledge into practice through hands-on exercises with the software package.This CECAM workshop aims at providing training to young people, making them familiar with the exciting code (see web site: http://exciting-code.org).
exciting is a young public-domain all-electron package based on DFT for the investigation of condensed matter on the atomic scale. It combines several major advantages: (i) It is a full-potential all-electron code based on the linearized augmented plane-wave (LAPW) method, which stands for highest precision and the fact that it can be used for any material. (ii) It is the only all-electron package comprising vast implementations of excited-state properties within TDDFT as well as many-body perturbation theory. (iii) It is developers-friendly through a clean and fully documented programming style, being written from scratch and handled with a modern version-control system (git). (iv) It is user-friendly through an easy-to-handle user interface comprising various tools to create and validate input files and analyze results. (v) It is seminal by being interfaced to packages operating on the next higher length scale and by the development of tools which allow for the handling by users from an industrial environment. Each of the presented topic will be treated in a twofold way: introducing the general concepts, as well as presenting applications to real materials. We will focus on the treatment of various excitations, crucial to understand and predict electronic, optical, and lattice-dynamical properties of materials.
We will provide keynote lectures given by world-leading experts in the various fields we want to focus on. They will comprise the cornerstones of DFT, time-dependent DFT (TDDFT), many-body perturbation theory (MBPT) for one- and two-body Green functions, and linear-response theory. Besides the fundamental theory, some presentations will be dedicated to cutting-edge applications such as thermoelectricity or the physics of carbon monolayers.
The typical session block of 1/2 a day will have the following structure:
- Keynote lecture
- Talk about LAPW-specific features and implementation within the exciting code
- Hands-on exercise
We plan 11 session blocks, which results in a total of six and a half conference days, including one day for the conference excursion.
- Density-functional theory: Introduction and advances
- Linear response to lattice excitations: Theory and applications
- The GW approach: Survey, limitations, challenges, and applications
- The Bethe-Salpeter equation (BSE): Survey, limitations, challenges, and applications
- Time-dependent DFT: Survey, limitations, challenges, and applications
- Applications: From thermoelectrics to the physics of carbon monolayer
- Challenges in large-scale computations
- The family of APW methods
- Structural optimization with exciting
- exciting input and output
- exciting templates & more
- Input/output and templating
- Structure optimization
- Kohn-Sham band structure and density of states
- Elastic properties
- Exchange-correlation functionals
- Van-der-Waals interactions
- Phonons and related properties
- Quasi-partilce band structure from GW
- Optical spectra and electron loss from TDDFT
- Exciton spectra from BSE
- Core excitations from BSE