Workshop

# Many body response functions in the Questaal code

A hands-on course highlighting Questaal's GW/DMFT/BSE capability. This is an opportunity for researchers to learn about advanced electronic structure and how to use the Questaal Suite.

We are pleased to announce the hands-on school “Many-body response functions in the Questaal code”. It will take place 21-25 May 2018, at Daresbury Laboratory, U.K. The course starts on 21st at 9 am and finishes on 25th at 4:30 pm. Local expenses (food, accommodation and conference dinner) will be covered by the organisers.

This workshop will be of interest to lecturers, post-docs and 3rd year PhD students. Good knowledge of solid state physics, including some background in many-body physics, experience in running DFT codes.

Questaal is an all-electron package for solids that solves for the electronic structure at different levels of theory, including Density Functional Theory (DFT), the Quasiparticle Self-Consistent GW approximation (QSGW), and Dynamical Mean Field Theory (DMFT). The basis set consists of generalized Linear Muffin Tin Orbitals, or a combination of these with augmented plane waves. Questaal also includes a number of extensions, such as modules to calculate transport properties, magnetic properties, optical properties, etc. There is an implementation of the coherent potential approximation, making it possible to address systems with chemical or spin disorder within the LDA. Questaal also has a principal layer Green’s technique to transport though nonperiodic, layered systems.

The course will focus on QSGW and recent extensions in two contexts: extending many-body perturbation theory (MBPT) to include ladder diagrams, and by combining QSGW with Dynamical Mean Field Theory (DMFT). Other extensions include the calculation of spin and charge susceptibilities, either in MBPT or in a DMFT framework.

The course has two objectives: to present some theory of recent developments in electronic structure, and practical sessions showing how to perform calculations with GW/DMFT/BSE enabled Questaal suite.

The hands-on part will consist of tutorials explaining how to use the different approaches in the Questaal package in various contexts. The afternoons will be dedicated to users trying out the codes in guided exercises, or topics of their own choosing.

Invited speakers/lecturers: Silke Bierman (École Polytechnique Paris), Brian Cunningham and Myrta Gruening (Queen’s University Belfast), Jerome Jackson (STFC Daresbury), Toby Perring (STFC ISIS), Swagata Acharya, Dimitar Pashov, and Mark van Schilfgaarde (King’s College London).

Preliminary programme | |||||
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Time\Day | 21^{st} May | 22^{nd} May | 23^{rd} May | 24^{th} May | 25^{th} May |

8:30 | Bus from hotel | Bus from hotel | Bus from hotel | Bus from hotel | |

9:00-10:30 | Registration | MBPT introduction, M. van Schilfgaarde | MBPT, M. Grüning | DMFT, S. Bierman | Response Functions in DMFT Introduction |

10:30-11:00 | Welcome and Introduction, Mark van Schilfgaarde | refreshments | refreshments | refreshments | refreshments |

11:00-12:30 | T. Perring | BSE Tutorial | DMFT Tutorial | Response Functions in DMFT Tutorial | |

12:30-13:30 | Lunch | Lunch | Lunch | Lunch | Lunch |

13:30-15:30 | DFT Tutorial, J. Jackson | GW Tutorial/hands-on session | QSGW+BSE Tutorial/hands-on session | DMFT Tutorial | DMFT Tutorial |

15:30-16:00 | refreshments | refreshments | refreshments | refreshments | |

16:00-18:00 | DFT hands-on session | QSGW hands-on session | QSGW+BSE hands-on session | Social dinner | |

18:00 | Bus to hotel | Bus to hotel | Bus to hotel |

To register please visit: http://www.cvent.com/d/3tqf09

For information regarding the hotel click here

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

WORKSHOP · LMF · QSGW