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3rd Daresbury Questaal school

We are pleased to announce the 3rd Daresbury Questaal school. It will take place 13-17 May 2019, at Daresbury Laboratory, UK. This is an opportunity for researchers to learn about advanced electronic structure and gain hands-on experience with Questaal's DFT/QSGW/BSE/DMFT functionality. The event is free to attend and local accommodation will be provided.

The school aims to introduce students to the broad range of capabilities of the code suite based on all–electron DFT and QSGW. The focus will be on computation of response functions using higher order corrections beyond GW, non–local vertex corrections through BSE and local spin–fluctuation diagrams through «exact» CT–QMC solver within DMFT. We will highlight a new tight binding basis representation and will demonstrate QSGW electron–phonon coupling calculations.

Invited speakers/lecturers: Christoph Friedrich (Forschungszentrum Jülich), Laurent Chapon (Diamond Light Source, UK), Brian Cunningham and Myrta Gruening (Queen’s University Belfast), Jerome Jackson (STFC Daresbury), Swagata Acharya, Dimitar Pashov and Mark van Schilfgaarde (King’s College London).

Preliminary program:

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

Special topics:

  • ab-initio tight-binding basis (“jigsaw puzzle orbitals”)
  • ASA Green’s functions: transport and non-collinear magnetism
  • adding DMFT to QSGW
Preliminary programme
Time\Day13st May14nd May15rd May16th May17th May
8:30Coach to Daresbury Laboratory
9:00RegistrationInvited talk,
M. Grüning
Invited talk,
C. Friedrich
Session 7: LMTO: Special topicsSession 11: Installation and troubleshooting
10:00IntroductionSession 3: GWSession 5: QSGW (ctd)
11:00Session 1: DFT with lmfTalk: S. AcharyaSession 12: Students' topics (ctd)
12:00Talk: B. CunninghamSession 8: DMFT
13:00Lunch
14:00Session 2: +U, optical properties, band structures, spin-orbit with LMFTalk: M. van SchilfgaardeTalk: L. ChaponSession 9: DMFT (ctd)Session 13: Students' topics (ctd)
15:00Session 4: QSGWSession 6: QSGW+BSE
16:00Session 10: Students' topics
17:00
18:00Coach to Chester

To apply please visit: https://questaal2019.eventbrite.co.uk

Directions to STFC Daresbury

For further information about the school, to download the Questaal package, request printed flyers, or if you need a visa letter, please send queries to Laurie van Schilfgaarde at: laurie.van_schilfgaarde@kcl.ac.uk

3rd Daresbury Questaal School

WORKSHOP · LMF · QSGW