
Green’s function methods: the next generation 4
Location : CECAM-HQ-EPFL, Lausanne, Switzerland
May 14, 2019 – May 17, 2019
Organisers
Francesco Sottile (Ecole Polytechnique, Palaiseau, France)
Pina Romaniello (University Paul Sabatier, France)
Arjan Berger (University Paul Sabatier, France)
Green functions have always played a prominent role in many-body physics. In particular one- and two-body Green’s function deliver a wealth of information about a physical system, such as ground-state energies, ionization potentials, electron affinities, spectral functions, excitation energies, absorption spectra, etc. Therefore the development of approximate methods to calculate the one-body Green’s function has been an active research topic in many-body physics since the 60’s, and many routes have been explored in order to find increasingly accurate Green’s functions.
A very popular class of methods is based on the solution of an integral equation for the one-body Green’s function containing an effective potential, the so-called self-energy, which needs to be approximated. The well-known GW approximation belongs to this class; this approximation is the method of choice for calculating band structures, but it also shows several shortcomings, such as the wrong description of satellites in photoemission spectra, in particular in so-called strongly-correlated materials. Therefore more refined levels of approximations are needed to keep the pace with the advances made in experiment. Recently much progress has been made in this direction both by going beyond standard methods and also exploring completely novel routes to calculate Green’s functions. A new wave of original ideas, understanding, and solutions, has pervaded the field in these last years
Many new developments have occurred since the last successful “Green’s function methods” workshop we held in Toulouse in June 2017. In particular the community has seen:
1) An explosive growth of papers in which Green’s functions are used within quantum chemistry. [1-3]
2) Many efforts to combine Green’s functions with other theories such as density-functional theory, reduced-density-matrix functional theory, quantum Monte Carlo, density-matrix renormalization group, etc. [4-8]
Therefore it is timely to gather these novel explorations in a workshop.
In particular we would like to answer the following questions.
1) What are the issues/problems of the cohabitation of GF and wave-function based approaches?
2) Which knowledge obtained from the one-body GF can be exported to the calculation of higher-order GF calculations?
3) What can the “solid state physics community” learn from the “quantum chemistry community” and vice versa?
4) How the self-consistency issues are dealt with in different approaches?
5) What are the best strategies to go beyond perturbation theory (in the density, the screening, the potential)?
References
[1] van Setten et al., JCTC 11, 5665 (2015)
[2] Bruneval et al. Comput. Phys. Commun. 208, 149 (2016).
[3] Li et al. PRB 97, 035108 (2018)
[4] Gunacker et al., PRB 92, 155102 (2015)
[5] di Sabatino et al., PRB 94, 115141(2016)
[6] Kananenka and Zgid JCTC 13, 5317 (2017)
[7] Nunez Fernandez and Hallberg, Frontiers in Physics 6, 1 (2018)
[8] Giesbertz et al., arXiv:1804.09921 (2018)
Argentina
Karen Hallberg (invited speaker) (Instituto Bariloche)
Austria
Karsten Held (invited speaker) (Vienna University of Technology)
Belgium
Xavier Gonze (invited speaker) (Université Catholique de Louvain)
Michiel van Setten (invited speaker) (Universite Catholique de Louvain-la-Neuve)
Finland
Marc Dvorak (Aalto University)
Patrick Rinke (invited speaker) (Aalto University)
France
Claudio Attaccalite (invited speaker) (Institut Neel CNRS/UJF, Grenoble)
Fabien Bruneval (invited speaker) (French Alternative Energies and Atomic Energy Commission (CEA) Saclay, Gif-sur-Yvette)
Pierre-Francois Loos (invited speaker) (Laboratoire de Chimie et Physique Théoriques, UMR5626, UPS CNRS.)
Valerio Olevano (invited speaker) (CNRS Institut Neel, Grenoble)
Lucia Reining (invited speaker) (CNRS, Ecole Polytechnique, Palaiseau)
Blase Xavier (invited speaker) (CNRS)
Germany
Peter E. Bloechl (invited speaker) (Clausthal University of Technology)
Alberto Marmodoro (Ludwig Maximilians Universität)
Claudia Roedl (invited speaker) (IFTO, FSU Jena)
Christian Vorwerk (invited speaker) (Humboldt University Berlin)
Italy
Peng Chen (Italian Institute of Technology)
Giovanni Onida (University of Milano, Physics department)
Davide Sangalli (invited speaker) (CNR-ISM, Uos di Montelibretti)
Gianluca Stefanucci (invited speaker) (University of Rome, Tor Vergata, Italy)
Simone Vacondio (CNR-NANO S3, Italy)
The Netherlands
Giesbertz Klaas (invited speaker) (Vrije Universiteit Amsterdam)
Gianluca Tirimbó (Eindhoven University of Technology )
Spain
Masoud Mansouri (Donostia International Physics Center)
Sweden
Edmond Febrinicko Armay (Lund University)
Switzerland
Igor Reshetnyak (EPFL)
Alexey Tal (EPFL)
Stepan Tsirkin (University of Zurich)
Marco Vanzini (EPFL)
United Kingdom
Vihar Georgiev (University of Glasgow)
Jack Wetherell (invited speaker)(University of York)
Day 1 – Tuesday 14 May, 2019 |
14:15 – 15:00 Registration |
15:00 – 15:50 Presentation – Valerio Olevano Helium atom Hylleraas exact solution as benchmark for many-body theories |
15:50 – 16:20 Coffee break |
16:20 – 17:10 Presentation – Lucia Reining Effects of dynamical screening in one-and two-body Green’s functions |
17:10 – 18:00 Presentation – Xavier Gonze Quasiparticles and phonon satellites in spectral functions: zero-point motion, Fröhlich polaron and cumulants |
Day 2 – Wednesday 15 May, 2019 |
9:30 – 10:20 Presentation – Fabien Bruneval The linearized GW density matrix |
10:20 – 10:50 Coffee break |
10:50 – 11:40 Presentation – Michiel van Setten Accuracy and precision in GW calculations |
11:40 – 12:30 Presentation – Pierre-François Loos Green functions and self-consistency: an unhappy marriage? |
12:30 – 14:30 Lunch |
14:30 – 15:20 Presentation – Jack Wetherell Correcting the GW self-screening error with a spatially local density functional |
15:20 – 16:10 Presentation – Patrick Rinke GW and beyond: core excitations, strong correlation and artificial intelligence |
16:10 – 16:40 Coffee break |
16:40 – 17:30 Presentation – Xavier Blase Embedded many-body GW and Bethe-Salpeter formalisms for disordered organic systems |
17:30 : Poster session |
20:00 : Social dinner |
Day 3 – Thursday 16 May, 2019 |
9:30 – 10:20 Presentation – Christian Vorwerk All-electron Many-Body Approach to Resonant Inelastic X-ray Scattering |
10:20 – 10:50 Coffee break |
10:50 – 11:40 Presentation – Claudio Attaccalite Theory of phonon-assisted luminescence: application to the hexagonal boron-nitride |
11:40 – 12:30 Presentation – Claudia Rödl Predicting and Engineering the Optical Properties of Semiconductors: From Laser Sources to Transparent Conductors |
12:30 – 14:30 Lunch |
14:30 – 15:20 Presentation – Davide Sangalli Coherent and non coherent excitons dynamics |
15:20 – 16:10 Presentation – Gianluca Stefanucci First-principles NEGF approach to ultrafast electron dynamics |
16:10 – 16:40 Coffee break |
16:40-19:00 Poster session |
Day 4 –Friday 17 May, 2019 |
9:30 – 10:20 Presentation – Klaas Giesbertz Approximate energy functionals for one-body reduced density matrix functional theory from many-body perturbation theory |
10:20 – 10:50 Coffee break |
10:50 – 11:40 Presentation – Karen Hallberg Calculating precise spectral densities in correlated systems |
11:40 – 12:30 Presentation – Karsten Held π-tons — the generic optical excitations of correlated systems |