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Schools

Excitations in Realistic Materials using Yambo on Massively Parallel Architectures

April 13, 2015 to April 17, 2015
Location : CECAM-HQ-EPFL, Lausanne, Switzerland
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Monday April 13th 2015 - Day 1

Basic Concepts

  • 08:45 to 09:00 - Welcome

Realistic Simulations of complex materials. Nicola Marzari

  • 09:00 to 10:00 - Presentation
  • 10:00 to 10:30 - Coffee Break

Electronic structure calculations: DFT and beyond. Myrta Gruening

  • 10:30 to 11:30 - Presentation

The linear response theory and TDDFT. Davide Sangalli

  • 11:30 to 12:30 - Presentation
  • 12:30 to 14:00 - Lunch

HANDS-ON (I). Introduction to Yambo. Installation, interfacing with DFT codes and step-by-step Yambo usage. Conor Hogan

  • 14:00 to 15:30 - Exercises
  • 15:30 to 16:00 - Coffee Break

Poster session

  • 16:00 to 18:00 - Poster Session
  • 19:00 to 21:00 - Get together

Tuesday April 14th 2015 - Day 2

One Particle Excitations

Experimental state-of-the-art of ARPES. Simon Moser

  • 09:00 to 10:00 - Presentation
  • 10:00 to 10:30 - Coffee Break

GW and Angle-resolved photoelectron spectroscopy (ARPES). Andrea Ferretti

  • 10:30 to 11:30 - Presentation

GW common approximations and practical implementations . Daniele Varsano

  • 11:30 to 12:30 - Presentation
  • 12:30 to 14:00 - Lunch

HANDS-ON (II + III) using the Yambo code: GW calculations for extended systems, quasiparticle energies and lifetimes, plasmon-pole versus real-axis integration. Andrea Marini

  • 14:00 to 15:30 - Exercises
  • 15:30 to 16:00 - Coffee Break
  • 16:00 to 18:00 - Exercises

Wednesday April 15th 2015 - Day 3

Large scale computing with Yambo

Introduction to the Many-Body problem (I): the diagrammatic approach. Pedro Melo

  • 09:00 to 10:00 - Presentation
  • 10:00 to 10:30 - Coffee Break

Trends in parallel computing. Carlo Cavazzoni

  • 10:30 to 11:30 - Presentation

Parallel structure of Yambo. Andrea Marini

  • 11:30 to 12:30 - Presentation
  • 12:30 to 14:00 - Lunch

HANDS-ON (III) using the Yambo code: PARALLELISM. Andrea Marini and Andrea Ferretti

  • 14:00 to 15:30 - Exercises
  • 15:30 to 16:00 - Coffee Break
  • 16:00 to 18:00 - Exercises
  • 19:30 to 22:30 - Social Dinner

Thursday April 16th 2015 - Day 4

Two-particle excitations

Introduction to the Many-Body problem (II): the diagrammatic approach. Andrea Marini

  • 09:00 to 10:00 - Presentation
  • 10:00 to 10:30 - Coffee Break

Introduction to the BSE, Margherita Marisili

  • 10:30 to 11:30 - Presentation

BSE and TDDFT calculations: general implementation and common approximations. Spin orbit coupling. Maurizia Palummo

  • 11:30 to 12:30 - Presentation
  • 12:30 to 14:00 - Lunch

HANDS-ON (IV+V) using the Yambo code: optical properties, from TDDFT to BSE. Spin orbit coupling. Conor Hogan

  • 14:00 to 15:30 - Exercises
  • 15:30 to 16:00 - Coffee Break
  • 16:00 to 18:00 - Exercises

Friday April 17th 2015 - Day 5

Hacking Yambo

Coding in the Yambo code. Myrta and Davide

  • 09:00 to 10:00 - Exercises
  • 10:00 to 10:30 - Coffee Break
  • 10:30 to 12:00 - Exercises
  • 12:00 to 12:30 - General Discussion and Conclusion