Second Les Houches school in computational physics - Ab initio quantum simulations in condensed matter physics

June 19, 2012 - June 29, 2012
Location: Les Houches/Rhone-Alpes/France

The school ackowledges support and funding from CNRS via the GDR CoDFT and the “Formation permanente”, funding from the Centre des Houches, and funding from the French Rhône-Alpes CECAM node. This school has received a “Ecole doctorale” label and is a “Ecole thematique 2012” CNRS.

Organisers:

• Xavier Blase (Institut Néel, CNRS/UJF, Grenoble, France)
• Thierry Deutsch (L_Sim, CEA/INAC, Grenoble, France)
• Jean-Louis Barrat (Liphy, UJF, Grenoble, France)

Administrative coordination:

• Brigitte Rousset, École de physique des Houches (brigitte.rousset@ujf-grenoble.fr)

Web site:

• Cerasela Calugaru, Centre Blaise Pascal, ENS Lyon.

Computer wizard:

• Emmanuel Quemener, Centre Blaise Pascal, ENS Lyon.

Scientific committee: Mebarek Alouani (IPCMS, Strasbourg); Bernard Amadon (CEA, Bruyères le Châtel); Cyrille Barreteau (SPCSI, CEA-Saclay); Fabien Bruneval (SRMP, CEA-Saclay); Eric Cances Cermics, ENPC, Champs sur Marne); Christophe Delerue (IEMN, Lille); Marie-Liesse Doublet (Institut Charles Gerhardt, Montpellier); Vincent Robert (Lab. Chimie Quantique, Institut de Chimie, Strasbourg); Valérie Veniard(external link) (LSI et ETSF, Ecole Polytechnique)

This school is the second of a series of events devoted to Computational physics and hosted by the prestigious Ecole de Physique des Houches (Rhône-Alpes, France) located 1h30/2h00/2h30 mns away from Lausanne/Grenoble/Lyon. This session will be devoted to Ab initio quantum simulations in the condensed matter. From basic theories to tutorials on well-distributed computational packages, the aim is to take advantage of the 10 days reserved at Les Houches to offer a large panorama of the theories and techniques used in our community. From PhD students, postdoctoral fellows, to permanent researchers aiming at understanding and using ab initio quantum simulation tools, the public is expected to be rather large and diversified.

Sponsors The school acknowledges funding from the French National Center for Scientific Research (CNRS) through the “Groupement de Recherche CoDFT” and the “Formation permanente”, from the Rhône-Alpes CECAM (centre Européen de Calcul Atomique et Moléculaire) node, and from Université Josheph Fourier. This school has received a label “Formation doctorale” and is a “Ecole thématique CNRS 2012”. Bags and booknotes have been graciously provided by Bull and the USB keys by the Ecole Normale Supérieure de Lyon.

The school will be composed of formal lectures, on-the-board exercices, and tutorials on well distributed codes.

• Hartree‐Fock
• Density functional theory
• Exchange‐correlation functionals
• Pseudopotentials, basis, algorithms
• Density functional perturbative theory (DFPT: phonons, dielectric response, etc.)
• Time‐dependent DFT (TDDFT)
• Molecular dynamics
• Searching the saddle‐points
• Electron‐phonon coupling
• Electronic transport
• Quasiparticle properties (GW)
• Excitonic properties (Bethe‐ Salpeter)
• Dynamical mean‐field theory (DMFT)
• Quantum Monte Carlo (QMC)
• Many‐body quantum chemistry
• Tutorials: due to available experts during the two weeks, we will certainly focus on the Abinit and Siesta code (during part of the second week). Other codes (QuantumEspresso, BigDFT, etc.) will be presented (in construction).

Breakfast: 8h-8h45 / Lunch: 12h30 / Diner: 19:30

Monday 18th

Arrival at Les Houches after 2 pm. Reception of your rooms. Diner will be served at 19:30.

Tuesday 19th

8h45-9h00: Welcome
9h00-10h30: Hartree-Fock (Lecture Notes / Exercices, Vincent Robert)
10h30-11h00: Break
11h00-12h25: DFT (I) (Lecture Notes, Xavier Blase)

14h00-16h00: DFT (II) (Lecture , Xavier Blase)
16h00-16h30: Break
16h30-19h00: Tutorials and computer set-up (Emmanuel Quemener, CBP center/Introduction to codes (T. Deutsch/D. Caliste)/Introduction to Abinit keywords (Damien Caliste)

Wednesday 20th

8h45-10h15: Pseudopotentials/Bases ( lecture, Thierry Deutsch)
10h15-10h45: Break
10h45-12h15: Functionals (I) (lecture, Miguel Marques)

14h00-16h00: Functionals (II) (lecture, Miguel Marques)
16h00-16h30: Break
16h30-19h00: First AbInit tutorial

19:00: Welcome drink offered by Les Houches

Thursday 21st

8h45-10h15: Molecular dynamics (I) (lecture, M. Saitta)
10h15-10h45: Break
10h45-12h15: Molecular dynamics (II) (lecture, M. Saitta)

14h00-16h00: Algorythms (lecture, E. Cances)
16h00-16h30: Break
16h30-19h30: Second AbInit tutorial

19:30: Diner “savoyard”

Friday 22nd

8h45-10h15: DFPT and phonons (I) (Lecture Notes)
(M. Calandra broke his ankle. Replaced by X. Blase)
10h15-10h45: Break
10h45-12h15: DFPT and phonons (II) (lecture)

14h00-16h00: Third AbInit tutorial
16h00-16h30: Break
16h30-19h30: Third AbInit tutorial

Saturday 23rd

8h45-10h15: Global minima (lecture,S. Goedecker)
10h15-10h45: Break
10h45-12h15: Saddle points (lecture, N. Mousseau)

Saturday afternoon and Sunday: free time

Monday 25th

8h45-10h15: Time-dependent DFT I (lecture, M. Casida)
10h15-10h45: Break
10h45-12h15: Time-dependent DFT II (lecture, M. Casida)

14h00-16h00: Quantum Monte Carlo: an introduction (lecture, M. Holzmann)
16h00-16h30: Break
16h30-19h30: Tutorial

Tuesday 26th

8h45-10h15: Density Functional Perturbation Theory (DFT): polarization (lecture, E. Bouquet)
10h15-10h45: Break
10h45-12h15: Density Functional Perturbation Theory (DFT): polarization II (lecture, E. Bouquet)

14h00-16h00: Dynamical Mean Field Thoery (DMFT): an introduction (lecture, B. Amadon)
16h00-16h30: Break
16h30-19h30: Tutorial

Wednesday 27th

8h45-10h15: Electronic transport I (lecture, P. Ordejon)
10h15-10h45: Break
10h45-12h15: Electronic transport II and Transiesta (lecture, P. Ordejon)

14h00-16h00: An introduction to post-Hartree-Fock quantum chemistry I (E. Fromager, lecture)
16h00-16h30: Break
16h30-19h30: Tutorial Siesta

Thursday 28th

8h45-10h15: An introduction to Green's function (V. Olévano, Lecture Notes)
10h15-10h45: Break
10h45-12h15: The GW formalism (V. Olévano, Lecture Notes)

14h00-16h00: An introduction to post-Hartree-Fock quantum chemistry II (E. Fromager, lecture)
16h00-16h30: Break
16h30-19h30: Tutorial

Friday 29th

9h00-11h00: Optical absorption and excitons: The Bethe-Salpeter formalism (C. Attaccalite, lecture \\) 11h00-11h15: Closing of the school.

Lunch will be served the last day (12h30). It is not possible to stay on the friday 29th night.