Initial commit

.github/workflows/config.patch

@@ -0,0 +1,12 @@
+diff --git a/config.toml b/config.toml
+index cad4250..b9c9e51 100644
+--- a/config.toml
++++ b/config.toml
+@@ -1,5 +1,5 @@
+-baseURL = "http://localhost:1313/gdr_nbody_2021/"
+-#baseURL = "https://lcpq.github.io/gdr_nbody_2021/"
++#baseURL = "http://localhost:1313/gdr_nbody_2021/"
++baseURL = "https://lcpq.github.io/gdr_nbody_2021/"
+ canonifyurls  = true
+ languageCode = "en-us"
+ DefaultContentLanguage = "en"

.github/workflows/gh-pages.yml

@@ -0,0 +1,40 @@
+name: github pages
+
+on:
+  push:
+    branches:
+      - master
+      - site
+
+jobs:
+  deploy:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v2
+
+      - name: refresh apt
+        run: sudo apt update
+
+      - name: install dependencies
+        run: sudo apt install snap
+
+      - name: install hugo
+        run: sudo snap install hugo --channel=extended
+
+      - name: install theme
+        run: git submodule update --init --recursive
+
+      - name: patch config
+        run: git apply .github/workflows/config.patch
+
+      - name: make
+        run: make
+
+      - name: Deploy
+        uses: peaceiris/actions-gh-pages@v3
+        with:
+          github_token: ${{ secrets.GITHUB_TOKEN }}
+          publish_dir: ./public
+
+
+

.gitignore

@@ -0,0 +1,6 @@
+public
+*.lock
+*.DS_Store
+*.swp
+
+

.gitmodules

@@ -0,0 +1,3 @@
+[submodule "themes/beautifulhugo"]
+	path = themes/beautifulhugo
+	url = https://github.com/halogenica/beautifulhugo.git

Makefile

@@ -0,0 +1,8 @@
+default: 
+	hugo
+
+serve: 
+	hugo -D server
+
+clean:
+	rm -rf public

README.md

@@ -0,0 +1 @@
+![github pages](https://github.com/LCPQ/gdr_nbody_2021.git/workflows/github%20pages/badge.svg)

archetypes/default.md

@@ -0,0 +1,6 @@
+---
+title: "{{ replace .Name "-" " " | title }}"
+date: {{ .Date }}
+draft: true
+---
+

config.toml

@@ -0,0 +1,72 @@
+baseURL = "http://localhost:1313/gdr_nbody_2021/"
+#baseURL = "https://lcpq.github.io/gdr_nbody_2021/"
+canonifyurls  = true
+languageCode = "en-us"
+DefaultContentLanguage = "en"
+theme = "beautifulhugo"
+title = "GDR NBODY MEETING (Toulouse, 10-13 Jan 2022)"
+[Params]
+  hometitle = "GDR NBODY GENERAL MEETING 2022"
+  logo="img/CNRS.png"
+#  subtitle = ""
+[[Params.bigimg]]
+  src = "img/500px-Maths1.jpg"
+  desc = "GDR NBODY"
+
+[markup]
+  [markup.goldmark]
+    [markup.goldmark.renderer]
+      unsafe = true
+ [Author]
+#  name = "GDR NBODY"
+   email = "gdrnbody@lct.jussieu.fr"
+#  github = "LCPQ"
+   twitter = "GDR_NBODY"
+#   youtube = "channel/UCPUtUMqEM3K5sYcMJGTd_Bg"
+
+[[menu.main]]
+    name = "Home"
+    url = ""
+    weight = 1
+
+[[menu.main]]
+    name = "Registration"
+    url = "registration"
+    weight = 2
+
+[[menu.main]]
+    name = "Planning"
+    url = "planning"
+    weight = 3
+
+ [[menu.main]]
+     name="Presentations"
+     url = "presentations"
+     weight = 4
+
+ [[menu.main]]
+     name="Posters"
+     url = "posters"
+     weight = 5
+
+[[menu.main]]
+    name = "Location"
+    url = "map"
+    weight = 6
+
+[[menu.main]]
+    name = "Participants"
+    url = "participants"
+    weight = 7
+
+[[menu.main]]
+    name = "Sponsors"
+    url = "sponsors"
+    weight = 8
+
+#[[menu.main]]
+#    parent="external"
+#    name = "CNRS"
+#    url = "http://www.cnrs.fr"
+#    weight = 2
+

content/_index.md

@@ -0,0 +1,11 @@
+---
+title: "Home"
+date: 2020-12-02 09:00
+draft: false
+---
+
+# NEWS
+
+
+## CONFIRMED KEYNOTE SPEAKERS
+

content/map.md

@@ -0,0 +1,13 @@
+---
+title: "Location"
+date: 2020-12-02 09:03
+draft: false
+---
+
+# Location
+
+The conference ~~will~~ was supposed to be held in the amphithéâtre Laurent Schwartz on the campus of the Universite Paul Sabatier 
+
+# Map
+
+ <iframe width="625" height="450" frameborder="0" scrolling="no" marginheight="0" marginwidth="0" src="https://www.openstreetmap.org/export/embed.html?bbox=1.4596205949783325%2C43.559223836036274%2C1.4720124006271365%2C43.56422281526122&amp;layer=mapnik&amp;marker=43.561723377497316%2C1.4658164978027344" style="border: 1px solid black"></iframe><br/><small><a href="https://www.openstreetmap.org/?mlat=43.56172&amp;mlon=1.46582#map=18/43.56172/1.46582">Display larger map</a></small>

content/participants.md

@@ -0,0 +1,11 @@
+---
+title: "Participants"
+date: 2020-12-02 09:04
+draft: false
+---
+
+# List of registered participants
+
+1. Michel Caffarel (LCPQ, Toulouse, organiser) <!-- michel.caffarel@gmail.com -->
+1. Pierre-Francois Loos	(LCPQ, Toulouse, organiser) <!-- loos@irsamc.ups-tlse.fr -->
+

content/planning.md

@@ -0,0 +1,114 @@
+---
+title: "Planning"
+date: 2020-12-02 09:02
+draft: false
+---
+
+
+# Monday, January 10, 2022
+
+| TIME          | EVENT                    |
+| ------------- | -------------------------|
+|               |                          |
+| 13:45 - 14:00 | Kick-off                 | 
+|               |                          |
+| **SESSION 1** | Chair: PF Loos           |
+| 14:00 - 14:40 | Paola Gori-Giorgi - Large-coupling strength expansion in DFT and Hartree-Fock adiabatic connections |
+| 14:40 - 15:05 | Gabriele Riva - Photoemission spectroscopy from the three-body Green's function |
+| 15:05 - 15:30 | Gaspard Kemlin - Practical error bounds for electronic structure calculations: energy, density matrices and forces     |
+|               |                          |
+| 15:30 - 16:00 | Coffee break + poster flash presentations (Sajanthan Sekaran & Karno Schwinn) |
+|               |                          | 
+| **SESSION 2** | Chair: Thomas Duguet     |
+| 16:00 - 16:40 | Vittorio Soma - Ab initio description of doubly open-shell nuclei via a novel multi-reference perturbation theory |
+| 16:40 - 16:05 | Derk Kooi - London dispersion forces without density distortion: The Fixed Diagonal Matrices method     |
+| 17:05 - 17:30 | Guillaume Thiam - Multi-basis-set TDDFT methods for predicting electron attachment energies     |
+| 17:30 - 17:55 | Thierry Deutsch - New formalism for the exact calculation of total energies and associated electronic state of many-body interactions with complexity $n^6$|
+|               |                          |
+
+# Tuesday, January 11, 2022
+
+| TIME          | EVENT                    |
+| ------------- | -------------------------|
+|               |                          |
+| **SESSION 3** | Chair: Michel Caffarel   |
+|  9:00 -  9:40 | Roland Assaraf - Towards computing efficently cumulants in Monte Carlo, exchange cluster estimators |
+|  9:40 - 10:05 | Miguel Escobar Azor - Wigner localization in two and three dimensions: an ab initio approach     |
+| 10:05 - 10:30 | Wilken Misael - Recent Progress in the Development of Eco-Friendly Processed Organic Solar Cells: Experiments and Theory |
+|               |                          |
+| 10:30 - 11:00 | Coffee break + poster flash presentations (Enzo Monino & Emmanuel Giner) |
+|               |                          | 
+| **SESSION 4** | Chair: Emmanuel Giner       |
+| 11:00 - 11:40 | David Gontier - DFT for two-dimensional homogeneous slabs |
+| 11:40 - 12:05 | Mauricio Rodriguez-Mayorga - Introducing Relativistic Reduced Density Matrix Functional Theory |
+| 12:05 - 12:30 | Pepijn Demol - Bogoliubov coupled cluster theory for open-shell nuclei |
+|               |                          |
+| 12:30 - 14:00 | Lunch break              |
+|               |                          |
+| **SESSION 5** | Chair: Paola Nava        |
+| 14:00 - 14:40 | Elisa Rebolini - Ab initio calculation of low-lying excitations in strongly-correlated systems: RelaxSE |
+| 14:40 - 15:05 | Thibaud Etienne - Representation of a molecular-electronic transition: reduced-density-matrix theory meets matrix perturbation theory |
+| 15:05 - 15:30 | David Lauvergnat - Quantum Dynamics with a Smolyak scheme: numerical developments and applications    |
+|               |                          |
+| 15:30 - 16:00 | Coffee break + poster flash presentations (Yann Damour & Julien Toulouse) |
+|               |                          | 
+| **SESSION 6** | Chair: Pina Romaniello   |
+| 16:00 - 16:40 | Francesco Sottile - Excitonic effects in electronic structure calculations: spectra and beyond |
+| 16:40 - 17:05 | Antoine Bienvenu - Partition Monte-Carlo : Reducing Fluctuation Scaling in Large Systems     |
+| 17:05 - 17:30 | Xiang Yuan - Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculation |
+| 17:30 - 17:55 | Andrea Porro - Ab-initio description of the monopole resonance in light- and medium-mass nuclei | 
+|               |                          |
+
+
+# Wednesday, January 12, 2022
+
+| TIME          | EVENT                    |
+| ------------- | -------------------------|
+|               |                          |
+| **SESSION 7** | Chair: Emmanuel Fromager |
+|  9:00 -  9:40 | Valerie Vallet - Incorporating many-body and environment effects on core and luminescence properties |
+|  9:40 - 10:05 | Fabris Kossoski - Exploiting the seniority number in calculations of molecular excited states     |
+| 10:05 - 10:30 | Timothy Daas  - Noncovalent interactions from models for the Møller-Plesset adiabatic connection     |
+|               |                          |
+| 10:30 - 11:00 | Coffee break + poster flash presentations |
+|               |                          | 
+| **SESSION 8** | Chair: Eric Cances       |
+| 11:00 - 11:40 | Antoine Levitt - Numerical methods for scattering and resonance properties in molecules and solids |
+| 11:40 - 12:05 | Jonas Feldt - Efficient Quantum Monte Carlo Simulations with Large Atomic Numbers     |
+| 12:05 - 12:30 | Leo Chaussy - Benchmark on cobalt systems relevant for reactivity     |
+|               |                          |
+| 12:30 - 14:00 | Lunch break              |
+|               |                          |
+| **SESSION 9** | Chair: Andre Gomes       |
+| 14:00 - 14:40 | Xavier Blase - Space-time formalisms for efficient cubic scaling GW calculations: physics and chemistry taking parallel paths 
+| 14:40 - 15:05 | Diata Traore - Density-based basis set correction method for molecular properties     |
+| 15:05 - 15:30 | Leo Gaspard - Timescale of local moment screening across and above the Mott transition     |
+|               |                          |
+| 15:30 - 16:00 | Coffee break + poster flash presentations |
+|               |                          | 
+| **SESSION 10**| Chair: Anthony Scemama   |
+| 16:00 - 16:40 | Michele Casula - Phase diagram of high-pressure hydrogen including nuclear quantum effects |
+| 16:40 - 17:05 | Louis Garrigue - The inverse problem of Density Functional Theory    |
+| 17:05 - 17:30 | Robinson Outerovitch - Calculation and effect of interaction parameters on oxygen p orbitals in oxides, examples of UO$_2$ and TiO$_2$    |
+| 17:30 - 17:55 | Cyril Martins - Spectral functions of doped and pure Sr$_2$IrO$_4$ : theory vs experiment |
+|               |                          |
+
+# Thursday, January 13, 2022
+
+| TIME          | EVENT                    |
+| ------------- | -------------------------|
+|               |                          |
+| **SESSION 11**| Chair: Ugo Ancarani      |
+|  9:00 -  9:40 | Nathalie Pillet - A Multi-Configuration Self-Consistent Field approach for nuclei |
+|  9:40 - 10:05 | Abdallah Ammar - Iterative CI wavefunction optimization using a similarity-transformed Hamiltonian and Variational Monte Carlo    |
+| 10:05 - 10:30 | Tan Nguyen - Many-body perturbative calculations for multi-excitons in perovskite nanocrystals  |
+|               |                          |
+| 10:30 - 11:00 | Coffee break + poster flash presentations |
+|               |                          | 
+| **SESSION 12**| Chair: Julien Toulouse   |
+| 11:00 - 11:40 | Arjan Berger - New approaches for treating correlation in molecule and solids  |
+| 11:40 - 12:05 | Saad Yalouz - Describing conical intersections with near term quantum computers    |
+| 12:05 - 12:30 | Michael Herbst - A robust and efficient line search for self-consistent field    |
+|               |                          |
+| 12:30 - 12:45 | Closing remarks          |
+|               |                          |

content/posters.md

@@ -0,0 +1,12 @@
+---
+title: "Posters"
+date: 2020-12-02 09:06
+draft: false
+---
+
+* **Julien Toulouse (LCT, Paris):**  
+<a href="toulouse.pdf">Basis-set correction based on density-functional theory: Rigorous framework for a one-dimensional model</a>  
+<br>
+
+
+

content/presentations.md

@@ -0,0 +1,45 @@
+---
+title: "Presentations"
+date: 2020-12-02 09:06
+draft: false
+---
+
+# Keynote speakers
+
+### Paola Gori-Giorgi (Vrije Universiteit, Amsterdam) 
+
+<a href="gori-giorgi.pdf">**Large-coupling strength expansion in DFT and Hartree-Fock adiabatic connections**</a>  
+
+In this talk I will review and put into perspective several results on the large-coupling strength expansion of two adiabatic connections (AC) widely used in electronic structure theory. The first one is the density fixed [1] AC of DFT that connects the Kohn-Sham determinant with the physical state. Its large-coupling strength limit defines a multimarginal optimal transport problem [2-4], also known in physics as the strictly-correlated-electrons (SCE) functional [5-7]. The second one is the AC that connects the Hartree-Fock Slater determinant with the physical state and has as small-coupling expansion the Møller-Plesset perturbation theory [8-10]. I will discuss differences and similarities between the two large-coupling strength expansions and their use in improving approximations in quantum chemistry [11-15].
+
+[1] D.C. Langreth and J.P. Perdew, Solid. State Commun. 17, 1425 (1975).  
+[2] G. Buttazzo, L. De Pascale, and P. Gori-Giorgi, Phys. Rev. A 85, 062502 (2012).  
+[3] C. Cotar, G. Friesecke, and C. Klüppelberg, Arch. Ration. Mech. Anal. 228, 891 (2018).
+[4] M. Lewin, C. R. Math. 356, 449 (2018).  
+[5] M. Seidl, J.P. Perdew, and M. Levy, Phys. Rev. A 59, 51 (1999).   
+[6] M. Seidl, P. Gori-Giorgi, and A. Savin Phys. Rev. A 75, 042511 (2007).  
+[7] P. Gori-Giorgi, G. Vignale, and M. Seidl, J. Chem. Theory Comput. 5, 743 (2009).  
+[8] M. Seidl, S. Giarrusso, S. Vuckovic, E. Fabiano, P. Gori-Giorgi, J. Chem. Phys. 149, 241101 (2018).  
+[9] T. J. Daas, J. Grossi, S. Vuckovic, Z. H. Musslimani, D. P. Kooi, M. Seidl, K. J. H. Giesbertz, P. Gori-Giorgi, J. Chem. Phys. 153, 214112 (2020).  
+[10] T. J. Daas, D. P. Kooi, A. J. A. F. Grooteman, M. Seidl, P. Gori-Giorgi, arXiv:2111.13146.  
+[11] S. Vuckovic, T.J.P. Irons, A. Savin, A.M. Teale, and P. Gori-Giorgi, J. Chem. Theory Comput. 12, 2598 (2016).  
+[12] S. Vuckovic, P. Gori-Giorgi, F. Della Sala, E. Fabiano, J. Phys. Chem. Lett. 9, 3137 (2018).  
+[13] S. Giarrusso, P. Gori-Giorgi, F. Della Sala, E. Fabiano, J. Chem. Phys. 148, 134106 (2018).  
+[14] E. Fabiano, S. Śmiga, S. Giarrusso, T. J. Daas, F. Della Sala, I. Grabowski, P. Gori-Giorgi, J. Chem. Theory Comput. 15, 1006 (2019).  
+[15] T. J. Daas,  E. Fabiano, F. Della Sala, P. Gori-Giorgi, S. Vuckovic, J. Phys. Chem. Lett., 12, 4867 (2021).  
+
+***
+
+### Vittorio Somà  (CEA, Saclay)
+
+<a href="soma.pdf">**Ab initio description of doubly open-shell nuclei via a novel multi-reference perturbation theory**</a>
+
+Recent developments in many-body theory and in the modelling of nuclear Hamiltonians have enabled the ab initio description of a considerable fraction of atomic nuclei up to mass $A \sim 100$. In this context, one of the main challenges consists in devising a method that can tackle doubly open-shell systems and at the same time scales gently with mass number. This would allow both to access all systems below $A \sim 100$ and to open up perspectives for extending ab initio calculations to the whole nuclear chart.
+Here I present a recently proposed many-body approach that aims towards this objective. After introducing the formalism based on a multi-reference perturbation theory [1], I will discuss the first numerical applications [2,3] together with considerations on the state of the art and future perspective in ab initio nuclear structure.
+
+[1] M. Frosini et al., arXiv:2110.15737  
+[2] M. Frosini et al., arXiv:2111.00797  
+[3] M. Frosini et al., arXiv:2111.01461  
+
+***
+

content/registration.md

@@ -0,0 +1,11 @@
+---
+title: "Registration"
+date: 2020-12-02 09:01
+draft: false
+---
+
+# Conference registration
+
+Registration is **closed**. The deadline for submission was December, 1st 2021!
+
+

content/sponsors.md

@@ -0,0 +1,15 @@
+---
+title: "Sponsors"
+date: 2020-12-02 09:05
+draft: false
+---
+
+|                                                                          |       |
+| ------------------------------------------------------------------------ | ----- |
+| <img width="200" style="vertical-align: middle;" src="/img/CNRS.png" />  | CNRS  |
+| <img width="300" style="vertical-align: middle;" src="/img/LCPQ.png" />  | LCPQ  |
+| <img width="300" style="vertical-align: middle;" src="/img/FERMI.png" /> | FERMI |
+| <img width="300" style="vertical-align: middle;" src="/img/NEXT.jpg" />  | NEXT  |
+| <img width="300" style="vertical-align: middle;" src="/img/NanoX.jpg" /> | NanoX |
+| <img width="300" style="vertical-align: middle;" src="/img/UPS.png" />   | UPS   |
+|                                                                          |       |