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[[GDR_Meeting_2013|<<< Home page of the GdR Meeting 2013]]
 
[[GDR_Meeting_2013|<<< Home page of the GdR Meeting 2013]]
 +
 +
See [[R%C3%A9union_GDR_2013_Participants|list of participants]].
 +
 +
See [[GDR_Meeting_2013_Practical_informations|practical informations]].
 +
 +
'''[[Media:Programme_gdr_2013.pdf|Download printable program (French version)]]'''
  
 
== Schedule ==
 
== Schedule ==
  
 
{| border="5" |
 
{| border="5" |
−
! <font color="blue">Wednesday 27 November </font> !! <font color="blue">Thursday 28 November</font> !! <font color="blue">Friday 29 November</font>
+
! <font color="blue">Wednesday 27 November </font>  
 +
Jussieu campus, Esclangon building, Amphi Durand
 +
! <font color="blue">Thursday 28 November</font>  
 +
Jussieu campus, Esclangon building, Amphi Durand
 +
! <font color="blue">Friday 29 November</font>
 +
Jussieu campus, Esclangon building, Amphi Durand
 
|- align="left"
 
|- align="left"
−
!'''<font color="red">8:30-9:00 Welcome</font>'''!! !!
+
!'''<font color="red">8:30-9:00 Registration</font>'''!! !!
 
|- align="left"
 
|- align="left"
−
!'''9:00-10:30 Evert Jan Baerends'''
+
! ''<font color="grey">Chair: Andreas Savin</font>''
 +
'''9:00-10:30 [[Réunion_GDR_2013_Résumés#Perspectives on density-functional theory and density-matrix functional theory|Evert Jan Baerends]]'''
  
−
!'''9:00-9:25''' Presentation
+
!''<font color="grey">Chair: Julien Toulouse</font>''
 +
'''9:00-9:25''' [[Réunion_GDR_2013_Résumés#A multi-state multi-reference coupled cluster formalism|Jean-Paul Malrieu]]
  
−
'''9:25-9:50''' Presentation
+
'''9:25-9:50''' [[Réunion_GDR_2013_Résumés#Fonctions d’onde multi-déterminantales sélectionnées pour les calculs Monte Carlo quantique|Emmanuel Giner]]
  
−
'''9:50-10:15''' Presentation
+
'''9:50-10:15''' [[Réunion_GDR_2013_Résumés#Quantum Monte Carlo study of protonated water dimer|Mario Dagrada]]
  
−
!'''9:00-9:25''' Presentation
+
!''<font color="grey">Chair: Paola Nava</font>''
 +
'''9:00-9:25''' [[Réunion_GDR_2013_Résumés#Numerical correlation-energy functional for lattice density-functional theory: A systematic approach to the ground-state properties of strongly correlated systems|Matthieu Saubanère]]
  
−
'''9:25-9:50''' Presentation
+
'''9:25-9:50''' [[Réunion_GDR_2013_Résumés#Towards systematically improvable models for heavy elements in condensed phase with frozen density embedding|Andre Gomes]]
  
−
'''9:50-10:15''' Presentation
+
'''9:50-10:15''' [[Réunion_GDR_2013_Résumés#An improved description of solute-solvent interactions for semiempirical (NDDO) Born-Oppenheimer molecular dynamics of biomolecular systems|Antoine Marion]]
 
|-align="left"
 
|-align="left"
 
!  <font color="green">10:30-10:45 Coffee break</font>  
 
!  <font color="green">10:30-10:45 Coffee break</font>  
Ligne 28 : Ligne 42 :
 
<font color="green">10:30-10:45 Coffee break</font>
 
<font color="green">10:30-10:45 Coffee break</font>
 
|-align="left"
 
|-align="left"
−
!'''10:45-12:15 Garnet Chan'''
+
!''<font color="grey">Chair: Michel Caffarel</font>''
 +
'''10:45-12:15''' [[Réunion_GDR_2013_Résumés#Perspectives on strongly correlated electrons|Garnet Chan]]
  
−
!'''10:45-11:10''' Presentation
+
!''<font color="grey">Chair: Carlo Adamo</font>''
 +
'''10:45-11:10''' [[Réunion_GDR_2013_Résumés#Liens entre DFT quantique et classique et le problème de la corrélation en DFT classique|Daniel Borgis]]
  
−
'''11:10-11:35''' Presentation
+
'''11:10-11:35''' [[Réunion_GDR_2013_Résumés#Etude DFT et multi configurationelle de la spectroscopie et de la fragmentation du cation de la benzophénone|Noura Khemiri]]
  
−
'''11:35-12:00''' Presentation
+
'''11:35-12:00''' [[Réunion_GDR_2013_Résumés#L'approche Broken Symmetry dans le formalisme UDFT : prise en compte de la corrélation statique|Asma Marzouk]]
  
−
!'''10:45-11:10''' Presentation
+
!''<font color="grey">Chair: Michele Casula</font>''
 +
'''10:45-11:10''' [[Réunion_GDR_2013_Résumés#Calculation of screened coulomb interaction in strongly correlated f electron solids|Bernard Amadon]]
  
−
'''11:10-11:35''' Presentation
+
'''11:10-11:35''' [[Réunion_GDR_2013_Résumés#Local and nonlocal correlations in strongly correlated systems: Insights into two-dimensional systems of adatoms on surfaces from self-consistently combined GW and dynamical mean field theory|Thomas Ayral]]
  
−
'''11:35-12:00''' Presentation
+
'''11:35-12:00''' [[Réunion_GDR_2013_Résumés#Determination of the One-particle Green's Function: Freedom and Constraints|Giovanna Lani]]
 +
 
 +
'''12:00-12:25''' [[Réunion_GDR_2013_Résumés#Close coupling CI-approach of atomic and molecular collisions: new perspectives on inner-shell processes in H+ - Li|Gabriel Labaigt]]
 
|-align="left"
 
|-align="left"
−
!  <font color="green">12:15-14:15 Lunch</font>
+
!  <font color="green">12:15-14:15 Lunch: Buffet (Esclangon cellars)</font>
−
!  <font color="green">12:00-14:00 Lunch</font>
+
!  <font color="green">12:00-14:00 Lunch: L'ardoise (Jussieu, Tower 25)</font>
−
!  <font color="green">12:00-14:00 Lunch</font>
+
''<font color="grey">(Meeting of GDR office during lunch)</font>''
 +
!
 
|-align="left"
 
|-align="left"
−
! 14:15-15:45 Jürgen Gauss
+
!''<font color="grey">Chair: Chantal Daniel</font>''
 +
'''14:15-15:45''' [[Réunion_GDR_2013_Résumés#Perspectives on coupled-cluster methods|Jürgen Gauss]]
  
−
!'''14:00-14:25''' Presentation
+
!''<font color="grey">Chair: Emmanuel Fromager</font>''
 +
'''14:00-14:25''' [[Réunion_GDR_2013_Résumés#Random-phase approximation correlation energies from Lanczos chains and an optimal basis set: Theory and applications to the benzene dimer|Dario Rocca]]
  
−
'''14:25-14:50''' Presentation
+
'''14:25-14:50''' [[Réunion_GDR_2013_Résumés#Analytical gradients of random phase approximation correlation energies in range-separated-hybrid context: Theory and implementation|Bastien Mussard]]
  
−
'''14:50-15:15''' Presentation
+
'''14:50-15:15''' [[Réunion_GDR_2013_Résumés#Noyau de corrélation Bethe-Salpeter dépendant de la fréquence pour le calcul des énergies d’excitation en TDDFT|Elisa Rebolini]]
  
 
!
 
!
Ligne 58 : Ligne 80 :
 
!  <font color="green">15:45-16:00 Coffee break</font>  
 
!  <font color="green">15:45-16:00 Coffee break</font>  
 
!
 
!
−
15:15-17:00 Posters + <font color="green">Coffee</font>
+
<font color="green">15:15-17:00 [[GDR Meeting 2013 Program#Posters (Thursday)|Posters]] + coffee (Esclangon cellars)</font>
 
|-align="left"
 
|-align="left"
−
! 16:00-17:30 Christian Ochsenfeld
+
!''<font color="grey">Chair: Peter Reinhardt</font>''
 +
'''16:00-17:30''' [[Réunion_GDR_2013_Résumés#Perspectives on correlated linear-scaling methods|Christian Ochsenfeld]]
 +
'' ''
  
−
!'''17:00-17:25''' Presentation
+
!''<font color="grey">Chair: Nadia Ben Amor</font>''
 +
'''17:00-17:25''' [[Réunion_GDR_2013_Résumés#On the combination of range-separated density-functional perturbation theory with optimized effective potential techniques|Alexandrina Stoyanova]]
  
−
'''17:25-17:50''' Presentation
+
'''17:25-17:50''' [[Réunion_GDR_2013_Résumés#Connexion adiabatique généralisée pour un ensemble d’états excités partiellement occupés : exemple de H2| Odile Franck]]
 +
 
 +
'''17:50-18:15''' [[Réunion_GDR_2013_Résumés#Diagramme de phase Hartree-Fock du gaz d'électrons homogène à 2 et 3 dimensions|Lucas Baguet]]
 
|-align="left"
 
|-align="left"
 
|
 
|
−
<font color="green">'''20:00 Dinner (?)''' </font>  
+
<font color="green">'''19:30 [[GDR_Meeting_2013_Practical_informations#Dinner|Dinner at La Coupole (registration compulsory)]]''' </font>  
 
!
 
!
 
|}
 
|}
Ligne 73 : Ligne 100 :
 
== Program ==
 
== Program ==
  
 +
'''[[Media:Programme_gdr_2013.pdf|Download printable program (French version)]]'''
 +
 +
===  Overview lectures (Wednesday) ===
 +
* '''Evert Jan Baerends''' (Amsterdam Netherlands & Pohang South Korea), [[Réunion_GDR_2013_Résumés#Perspectives on density-functional theory and density-matrix functional theory|''Perspectives on density-functional theory and density-matrix functional theory'']] [http://video.upmc.fr/differe.php?collec=S_gdr_2013&video=1 '''<font color="red">VIDEO</font>''']
 +
* '''Garnet Chan''' (Princeton USA), [[Réunion_GDR_2013_Résumés#Perspectives on strongly correlated electrons|''Perspectives on strongly correlated electrons'']] [http://video.upmc.fr/differe.php?collec=S_gdr_2013&video=2 '''<font color="red">VIDEO</font>''']
 +
* '''Jürgen Gauss''' (Mainz Germany), [[Réunion_GDR_2013_Résumés#Perspectives on coupled-cluster methods|''Perspectives on coupled-cluster methods'']] [[Media:Presentation_gauss_13.pdf|'''<font color="red">PDF</font>''']]
 +
* '''Christian Ochsenfeld''' (Munich Germany), [[Réunion_GDR_2013_Résumés#Perspectives on correlated linear-scaling methods|''Perspectives on correlated linear-scaling methods'']] [http://video.upmc.fr/differe.php?collec=S_gdr_2013&video=4'''<font color="red">VIDEO</font>''']
  
−
=== Overview lectures (Wednesday) ===
+
=== Short presentations (Thursday and Friday)===
−
* '''Evert Jan Baerends''', ''Perspective on density-functional theory and density-matrix functional theory''
 
−
* '''Garnet Chan''', ''Perspective on strongly correlated electrons''
 
−
* '''Jürgen Gauss''', ''Perspective on coupled-cluster methods''
 
−
* '''Christian Ochsenfeld''', ''Perspective on correlated linear-scaling methods''
 
  
−
=== Short presentations (Thursday and Friday) ===
+
* '''Jean-Paul Malrieu''' (Toulouse), [[Réunion_GDR_2013_Résumés#A multi-state multi-reference coupled cluster formalism|''A multi-state multi-reference coupled cluster formalism'']] [[Media:Presentation_malrieu_13.pdf|'''<font color="red">PDF</font>''']]
−
* '''Speaker 1''', ''Title ''
+
* '''Emmanuel Giner''' (Toulouse), [[Réunion_GDR_2013_Résumés#Fonctions d’onde multi-déterminantales sélectionnées pour les calculs Monte Carlo quantique|''Fonctions d’onde multi-déterminantales sélectionnées pour les calculs Monte Carlo quantique'']]
−
* '''Speaker 2''', ''Title''
+
* '''Mario Dagrada''' (IMPMC Paris), [[Réunion_GDR_2013_Résumés#Quantum Monte Carlo study of protonated water dimer|''Quantum Monte Carlo study of protonated water dimer'']] [[Media:Presentation_dagrada_13.pdf|'''<font color="red">PDF</font>''']]
−
* etc...
+
* '''Daniel Borgis''' (ENS Paris), [[Réunion_GDR_2013_Résumés#Liens entre DFT quantique et classique et le problème de la corrélation en DFT classique|''Liens entre DFT quantique et classique et le problème de la corrélation en DFT classique'']] [[Media:Presentation_borgis_13.pdf|'''<font color="red">PDF</font>''']]
 +
* '''Noura Khemiri''' (Carthage Tunisie), [[Réunion_GDR_2013_Résumés#Etude DFT et multi configurationelle de la spectroscopie et de la fragmentation du cation de la benzophénone|''Etude DFT et multi configurationelle de la spectroscopie et de la fragmentation du cation de la benzophénone'']]
 +
* '''Asma Marzouk''' (LADIR Paris), [[Réunion_GDR_2013_Résumés#L'approche Broken Symmetry dans le formalisme UDFT : prise en compte de la corrélation statique|''L'approche Broken Symmetry dans le formalisme UDFT : prise en compte de la corrélation statique'']] [[Media:Presentation_marzouk_13.pdf|'''<font color="red">PDF</font>''']]
 +
* '''Dario Rocca''' (CRM2 Nancy), [[Réunion_GDR_2013_Résumés#Random-phase approximation correlation energies from Lanczos chains and an optimal basis set: Theory and applications to the benzene dimer|''Random-phase approximation correlation energies from Lanczos chains and an optimal basis set: Theory and applications to the benzene dimer'']] [[Media:Presentation_rocca_13.pdf|'''<font color="red">PDF</font>''']]
 +
* '''Bastien Mussard''' (CRM2 Nancy), [[Réunion_GDR_2013_Résumés#Analytical gradients of random phase approximation correlation energies in range-separated-hybrid context: Theory and implementation|''Analytical gradients of random phase approximation correlation energies in range-separated-hybrid context: Theory and implementation'']] [[Media:Presentation_mussard_13.pdf|'''<font color="red">PDF</font>''']]
 +
* '''Elisa Rebolini''' (LCT Paris), [[Réunion_GDR_2013_Résumés#Noyau de corrélation Bethe-Salpeter dépendant de la fréquence pour le calcul des énergies d’excitation en TDDFT|''Noyau de corrélation Bethe-Salpeter dépendant de la fréquence pour le calcul des énergies d’excitation en TDDFT'']]
 +
* '''Alexandrina Stoyanova''' (Strasbourg / Dresden Germany), [[Réunion_GDR_2013_Résumés#On the combination of range-separated density-functional perturbation theory with optimized effective potential techniques|''On the combination of range-separated density-functional perturbation theory with optimized effective potential techniques'']]
 +
* '''Odile Franck''' (Strasbourg / LCT Paris), [[Réunion_GDR_2013_Résumés#Connexion adiabatique généralisée pour un ensemble d’états excités partiellement occupés : exemple de H2|''Connexion adiabatique généralisée pour un ensemble d’états excités partiellement occupés : exemple de H2'']]
 +
* '''Lucas Baguet''' (LPTMC Paris), [[Réunion_GDR_2013_Résumés#Diagramme de phase Hartree-Fock du gaz d'électrons homogène à 2 et 3 dimensions|''Diagramme de phase Hartree-Fock du gaz d'électrons homogène à 2 et 3 dimensions'']] [[Media:Presentation_baguet_13.pdf|'''<font color="red">PDF</font>''']]
 +
* '''Matthieu Saubanère''' (Kassel Germany / Montpellier), [[Réunion_GDR_2013_Résumés#Numerical correlation-energy functional for lattice density-functional theory: A systematic approach to the ground-state properties of strongly correlated systems|''Numerical correlation-energy functional for lattice density-functional theory: A systematic approach to the ground-state properties of strongly correlated systems'']]
 +
* '''Andre Gomes''' (Lille), [[Réunion_GDR_2013_Résumés#Towards systematically improvable models for heavy elements in condensed phase with frozen density embedding|''Towards systematically improvable models for heavy elements in condensed phase with frozen density embedding'']] [[Media:Presentation_gomes_13.pdf|'''<font color="red">PDF</font>''']]
 +
* '''Antoine Marion''' (SRSMC Nancy), [[Réunion_GDR_2013_Résumés#An improved description of solute-solvent interactions for semiempirical (NDDO) Born-Oppenheimer molecular dynamics of biomolecular systems|''An improved description of solute-solvent interactions for semiempirical (NDDO) Born-Oppenheimer molecular dynamics of biomolecular systems'']]
 +
* '''Bernard Amadon''' (CEA Paris), [[Réunion_GDR_2013_Résumés#Calculation of screened coulomb interaction in strongly correlated f electron solids|''Calculation of screened coulomb interaction in strongly correlated f electron solids'']]
 +
* '''Thomas Ayral''' (Ecole Polytechnique/CEA Paris), [[Réunion_GDR_2013_Résumés#Local and nonlocal correlations in strongly correlated systems: Insights into two-dimensional systems of adatoms on surfaces from self-consistently combined GW and dynamical mean field theory|''Local and nonlocal correlations in strongly correlated systems: Insights into two-dimensional systems of adatoms on surfaces from self-consistently combined GW and dynamical mean field theory'']] [[Media:Presentation_ayral_13.pdf|'''<font color="red">PDF</font>''']]
 +
* '''Giovanna Lani''' (Ecole Polytechnique Paris / Jülich Germany), [[Réunion_GDR_2013_Résumés#Determination of the One-particle Green's Function: Freedom and Constraints|''Determination of the One-particle Green's Function: Freedom and Constraints'']] [[Media:Presentation_lani_13.pdf|'''<font color="red">PDF</font>''']]
 +
* '''Vita Ilakovac''' (LCPMR Paris), [[Réunion_GDR_2013_Résumés#Spins and charges in Sr14Cu24O41|''Spins and charges in Sr14Cu24O41'']] '''<font color="red">Annulé</font>'''
 +
* '''Gabriel Labaigt''' (LCPMR Paris), [[Réunion_GDR_2013_Résumés#Close coupling CI-approach of atomic and molecular collisions: new perspectives on inner-shell processes in H+ - Li|''Close coupling CI-approach of atomic and molecular collisions: new perspectives on inner-shell processes in H+ - Li'']] [[Media:Presentation_labaigt_13.pdf|'''<font color="red">PDF</font>''']]
  
 
=== Posters (Thursday) ===
 
=== Posters (Thursday) ===
−
* '''Author 1''', ''Title''
+
 
−
* '''Author 2''', ''Title''
+
* '''Roland Assaraf''', ''Échantillonnage corrélé sans poids: calculer des propriétés en QMC avec des fluctuations statistiques indépendantes de la taille du système''
−
* etc...
+
* '''Silke Biermann''', ''Dynamical screening in correlated materials: recent progress in combined many-body perturbation theory and dynamical mean field theory''
 +
* '''Marie-Laure Bonnet''', ''Vibrational spectroscopy with DFTB-MD in the gas phase: is it acurate enough in comparison to DFT-MD?''
 +
* '''Alex Borgoo''', S. Knecht, A. Savin, T. Helgaker et A Teale, ''Adiabatic connection for ensemble energies: An alternative route to excitation energies''
 +
* '''Roberto Álvarez Boto''', J. Contreras-García, E. R. Johnson, S. Keinan, D. Beratan, W. Yang, ''NCIPLOT: a program for revealing non covalent interactions''
 +
* '''Nicolas Devaux''', M. Casula, ''Étude de nouvelles phases du cérium, un pas vers l'élaboration de nouveaux matériaux plastiques et métalliques''
 +
* '''Nicolas Dupuy''', M. Casula, F. Mauri, S. Bouaouli, ''Anthracène : géométrie et énergétique par méthodes Monte Carlo Quantique''
 +
* '''Ion Errea''', M. Calandra, F. Mauri, ''Anharmonic free energies and vibrational frequencies from the stochastic self-consistent harmonic approximation''
 +
* '''Isabelle Fourré''', E. Alvarez, P. Chaquin, ''Carbon-helium bond in some small organic molecules: Structures, stabilities, and topological analyses (AIM, ELF)''
 +
* '''Stéphane Humbel''', ''Délocalisation électronique et projection de fonction d'onde''
 +
* '''Noura Khemiri''', S. Ayadi, M. Abderrabba, ''Theoretical study of substitution to α,β-unsaturated carbonylcompounds: Michael addition''
 +
* '''Oleksandr Kurakevych''', Y. Le Godec, T.A. Strobel, D.Y. Kim, A.R. Oganov and V.L. Solozhenko, ''Superhard and semiconductive compounds discovered by the ab initio-assisted high-pressure synthesis''
 +
* '''Gabriel Labaigt''', A. Dubois, ''Multielectronic close-coupling treatment of atomic and molecular collisions: applications to H+ - Li collision''
 +
* '''Eleonora Luppi''', M. Head-Gordon, ''The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interaction''
 +
* '''Julien Pilmé''', E. Renault,  T. Ayed, G. Montavon, N. Galland, ''Introducing the topological analysis of density functions in the field of the quasirelativistic quantum calculations: the case of astatine compounds''
 +
* '''Franck Rabilloud''', ''Description of plasmon-like band in silver clusters: the importance of long-range Hartree-fock exchange in TDDFT calculations''
 +
* '''Anthony Scemama''', E. Giner, ''An efficient implementation of Slater-Condon rules for determinant-driven calculations'', [http://irpf90.ups-tlse.fr/files/poster_scemama_gdr2013.pdf '''<font color="red">PDF</font>''']
 +
* '''Kamal Sharkas''', J. Toulouse, A. Savin, ''Développement de nouvelles méthodes hybrides en théorie de la fonctionnelle de la densité par séparation linéaire de l’interaction électronique''
 +
* '''Philippe Sindzingre''', L. Seabra, N. Shannon, T. Momoi, ''Phase diagram of the spin S=1/2 J1-J2-J3 model on the square lattice''
 +
* '''Julien Toulouse''', W. Zhu, A. Savin, J. G. Angyan, G. Jansen, ''Density-functional theory with long-range many-body perturbative corrections for weak intermolecular interactions'' [http://www.lct.jussieu.fr/pagesperso/toulouse/communications/poster_rpa_paris_13.pdf '''<font color="red">PDF</font>''']
 +
* '''Julien Toulouse''', B. Braïda, C. J. Umrigar, F. R. Petruzielo, ''Recent advances in quantum Monte Carlo: Wave-function optimization and new forms of wave functions'' [http://www.lct.jussieu.fr/pagesperso/toulouse/communications/poster_qmc_paris_13.pdf '''<font color="red">PDF</font>''']
 +
 
 
----
 
----
  
 
[[GDR_Meeting_2013|<<< Home page of the GdR Meeting 2013]]
 
[[GDR_Meeting_2013|<<< Home page of the GdR Meeting 2013]]

Version actuelle datée du 15 janvier 2014 à 13:01

<<< Home page of the GdR Meeting 2013

See list of participants.

See practical informations.

Download printable program (French version)

Schedule

Wednesday 27 November

Jussieu campus, Esclangon building, Amphi Durand

Thursday 28 November

Jussieu campus, Esclangon building, Amphi Durand

Friday 29 November

Jussieu campus, Esclangon building, Amphi Durand

8:30-9:00 Registration
Chair: Andreas Savin

9:00-10:30 Evert Jan Baerends

Chair: Julien Toulouse

9:00-9:25 Jean-Paul Malrieu

9:25-9:50 Emmanuel Giner

9:50-10:15 Mario Dagrada

Chair: Paola Nava

9:00-9:25 Matthieu Saubanère

9:25-9:50 Andre Gomes

9:50-10:15 Antoine Marion

10:30-10:45 Coffee break

10:30-10:45 Coffee break

10:30-10:45 Coffee break

Chair: Michel Caffarel

10:45-12:15 Garnet Chan

Chair: Carlo Adamo

10:45-11:10 Daniel Borgis

11:10-11:35 Noura Khemiri

11:35-12:00 Asma Marzouk

Chair: Michele Casula

10:45-11:10 Bernard Amadon

11:10-11:35 Thomas Ayral

11:35-12:00 Giovanna Lani

12:00-12:25 Gabriel Labaigt

12:15-14:15 Lunch: Buffet (Esclangon cellars) 12:00-14:00 Lunch: L'ardoise (Jussieu, Tower 25)

(Meeting of GDR office during lunch)

Chair: Chantal Daniel

14:15-15:45 Jürgen Gauss

Chair: Emmanuel Fromager

14:00-14:25 Dario Rocca

14:25-14:50 Bastien Mussard

14:50-15:15 Elisa Rebolini

15:45-16:00 Coffee break

15:15-17:00 Posters + coffee (Esclangon cellars)

Chair: Peter Reinhardt

16:00-17:30 Christian Ochsenfeld

Chair: Nadia Ben Amor

17:00-17:25 Alexandrina Stoyanova

17:25-17:50 Odile Franck

17:50-18:15 Lucas Baguet

19:30 Dinner at La Coupole (registration compulsory)

Program

Download printable program (French version)

Overview lectures (Wednesday)

Short presentations (Thursday and Friday)

Posters (Thursday)

  • Roland Assaraf, Échantillonnage corrélé sans poids: calculer des propriétés en QMC avec des fluctuations statistiques indépendantes de la taille du système
  • Silke Biermann, Dynamical screening in correlated materials: recent progress in combined many-body perturbation theory and dynamical mean field theory
  • Marie-Laure Bonnet, Vibrational spectroscopy with DFTB-MD in the gas phase: is it acurate enough in comparison to DFT-MD?
  • Alex Borgoo, S. Knecht, A. Savin, T. Helgaker et A Teale, Adiabatic connection for ensemble energies: An alternative route to excitation energies
  • Roberto Álvarez Boto, J. Contreras-García, E. R. Johnson, S. Keinan, D. Beratan, W. Yang, NCIPLOT: a program for revealing non covalent interactions
  • Nicolas Devaux, M. Casula, Étude de nouvelles phases du cérium, un pas vers l'élaboration de nouveaux matériaux plastiques et métalliques
  • Nicolas Dupuy, M. Casula, F. Mauri, S. Bouaouli, Anthracène : géométrie et énergétique par méthodes Monte Carlo Quantique
  • Ion Errea, M. Calandra, F. Mauri, Anharmonic free energies and vibrational frequencies from the stochastic self-consistent harmonic approximation
  • Isabelle Fourré, E. Alvarez, P. Chaquin, Carbon-helium bond in some small organic molecules: Structures, stabilities, and topological analyses (AIM, ELF)
  • Stéphane Humbel, Délocalisation électronique et projection de fonction d'onde
  • Noura Khemiri, S. Ayadi, M. Abderrabba, Theoretical study of substitution to α,β-unsaturated carbonylcompounds: Michael addition
  • Oleksandr Kurakevych, Y. Le Godec, T.A. Strobel, D.Y. Kim, A.R. Oganov and V.L. Solozhenko, Superhard and semiconductive compounds discovered by the ab initio-assisted high-pressure synthesis
  • Gabriel Labaigt, A. Dubois, Multielectronic close-coupling treatment of atomic and molecular collisions: applications to H+ - Li collision
  • Eleonora Luppi, M. Head-Gordon, The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interaction
  • Julien Pilmé, E. Renault, T. Ayed, G. Montavon, N. Galland, Introducing the topological analysis of density functions in the field of the quasirelativistic quantum calculations: the case of astatine compounds
  • Franck Rabilloud, Description of plasmon-like band in silver clusters: the importance of long-range Hartree-fock exchange in TDDFT calculations
  • Anthony Scemama, E. Giner, An efficient implementation of Slater-Condon rules for determinant-driven calculations, PDF
  • Kamal Sharkas, J. Toulouse, A. Savin, Développement de nouvelles méthodes hybrides en théorie de la fonctionnelle de la densité par séparation linéaire de l’interaction électronique
  • Philippe Sindzingre, L. Seabra, N. Shannon, T. Momoi, Phase diagram of the spin S=1/2 J1-J2-J3 model on the square lattice
  • Julien Toulouse, W. Zhu, A. Savin, J. G. Angyan, G. Jansen, Density-functional theory with long-range many-body perturbative corrections for weak intermolecular interactions PDF
  • Julien Toulouse, B. Braïda, C. J. Umrigar, F. R. Petruzielo, Recent advances in quantum Monte Carlo: Wave-function optimization and new forms of wave functions PDF

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