3rd Daresbury QUESTAAL school
The object of this school is to widen the accessibility and user base of the Questaal scientific software package (https://www.questaal.org). The primary motivation for this application is to extend the impact of Questaal in the UK and around the world and to provide a forum for discussion between users, experts and developers thereby helping users to more effectively employ the advanced methods implemented in the Questaal suite.
Questaal is a highly advanced electronic structure package that was developed over 30 years by several teams. In 2015 it became a CCP9 flagship code (https://www.ccp9.ac.uk/QSGWflagship), supported by EPSRC for three years to advance its functionality and widen user participation. A detailed and highly accessible web page has been developed and, together with a public software repository, the code is now ready for broader adoption.
The school aims to introduce the students to the broad range of capabilities within both DFT and QSGW electronic structure calculations of the Questaal code. It will furthermore focus on recent developments in the code, especially concerning response functions, by going beyond GW with many body perturbation theory, using the Bethe Salpeter equation to improve the calculation of spectral properties.
There will be time dedicated to developments combining Dynamical Mean Field theory (DMFT) with QSGW and/or DFT. The focus will be on one-particle properties (Green's functions), but the workshop will also present our approach to computing spin and charge susceptibilities, and the superconducting order parameter.
Introduction to LMTO methodology
Introduction to the full-potential DFT code
- setting up and running self-consistent DFT calculations
- simple properties: energy bands and densities of states
- DFT (RPA) optical properties
- magnetism, spin-orbit effects and LDA+U
Introduction to GW & QSGW:
- dynamical self-energy
- interacting band structure
- quasiparticle energy bands, partial DOS, x-ray absorption
Advanced spectral properties based on GW:
- dielectric functions GW and BSE
- phonons based on GW
- ab-initio tight-binding basis ("jigsaw puzzle orbitals")
- ASA Green's functions: transport and non-collinear magnetism
- adding DMFT to QSGW
For preliminary programme, application details and contact with organisers, please visit https://www.questaal.org and follow the link to the announcement on the front page.
Martin Lueders (Max Planck Institute for the structure and dynamics of matter) - Organiser
Jerome Jackson (STFC Daresbury Laboratory) - Organiser
Dimitar Pashov (King's College London) - Organiser
Leon Petit (STFC Daresbury Laboratory) - Organiser
Mark van Schilfgaarde (King's College London) - Organiser