diff --git a/.github/workflows/config.patch b/.github/workflows/config.patch new file mode 100644 index 0000000..ab865c6 --- /dev/null +++ b/.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" diff --git a/.github/workflows/gh-pages.yml b/.github/workflows/gh-pages.yml new file mode 100644 index 0000000..7fe6b48 --- /dev/null +++ b/.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 + + + diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..f7c81d5 --- /dev/null +++ b/.gitignore @@ -0,0 +1,6 @@ +public +*.lock +*.DS_Store +*.swp + + diff --git a/.gitmodules b/.gitmodules new file mode 100644 index 0000000..bf2b684 --- /dev/null +++ b/.gitmodules @@ -0,0 +1,3 @@ +[submodule "themes/beautifulhugo"] + path = themes/beautifulhugo + url = https://github.com/halogenica/beautifulhugo.git diff --git a/Makefile b/Makefile new file mode 100644 index 0000000..630a902 --- /dev/null +++ b/Makefile @@ -0,0 +1,8 @@ +default: + hugo + +serve: + hugo -D server + +clean: + rm -rf public diff --git a/README.md b/README.md new file mode 100644 index 0000000..06e0c1c --- /dev/null +++ b/README.md @@ -0,0 +1 @@ +![github pages](https://github.com/LCPQ/gdr_nbody_2021.git/workflows/github%20pages/badge.svg) diff --git a/archetypes/default.md b/archetypes/default.md new file mode 100644 index 0000000..00e77bd --- /dev/null +++ b/archetypes/default.md @@ -0,0 +1,6 @@ +--- +title: "{{ replace .Name "-" " " | title }}" +date: {{ .Date }} +draft: true +--- + diff --git a/config.toml b/config.toml new file mode 100644 index 0000000..53d7a71 --- /dev/null +++ b/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 + diff --git a/content/_index.md b/content/_index.md new file mode 100644 index 0000000..ceda606 --- /dev/null +++ b/content/_index.md @@ -0,0 +1,11 @@ +--- +title: "Home" +date: 2020-12-02 09:00 +draft: false +--- + +# NEWS + + +## CONFIRMED KEYNOTE SPEAKERS + diff --git a/content/map.md b/content/map.md new file mode 100644 index 0000000..6bb0a07 --- /dev/null +++ b/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 + +
Display larger map diff --git a/content/participants.md b/content/participants.md new file mode 100644 index 0000000..a898ebc --- /dev/null +++ b/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) +1. Pierre-Francois Loos (LCPQ, Toulouse, organiser) + diff --git a/content/planning.md b/content/planning.md new file mode 100644 index 0000000..44f2736 --- /dev/null +++ b/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 | +| | | diff --git a/content/posters.md b/content/posters.md new file mode 100644 index 0000000..4f0a379 --- /dev/null +++ b/content/posters.md @@ -0,0 +1,12 @@ +--- +title: "Posters" +date: 2020-12-02 09:06 +draft: false +--- + +* **Julien Toulouse (LCT, Paris):** +Basis-set correction based on density-functional theory: Rigorous framework for a one-dimensional model +
+ + + diff --git a/content/presentations.md b/content/presentations.md new file mode 100644 index 0000000..5a91cbb --- /dev/null +++ b/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) + +**Large-coupling strength expansion in DFT and Hartree-Fock adiabatic connections** + +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) + +**Ab initio description of doubly open-shell nuclei via a novel multi-reference perturbation theory** + +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 + +*** + diff --git a/content/registration.md b/content/registration.md new file mode 100644 index 0000000..63a3cae --- /dev/null +++ b/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! + + diff --git a/content/sponsors.md b/content/sponsors.md new file mode 100644 index 0000000..aa8499e --- /dev/null +++ b/content/sponsors.md @@ -0,0 +1,15 @@ +--- +title: "Sponsors" +date: 2020-12-02 09:05 +draft: false +--- + +| | | +| ------------------------------------------------------------------------ | ----- | +| | CNRS | +| | LCPQ | +| | FERMI | +| | NEXT | +| | NanoX | +| | UPS | +| | | diff --git a/layouts/partials/footer_custom.html b/layouts/partials/footer_custom.html new file mode 100644 index 0000000..7efb4c4 --- /dev/null +++ b/layouts/partials/footer_custom.html @@ -0,0 +1,21 @@ + + + diff --git a/static/.gitignore b/static/.gitignore new file mode 100644 index 0000000..e69de29 diff --git a/static/img/500px-Maths1.jpg b/static/img/500px-Maths1.jpg new file mode 100644 index 0000000..fd98e7b Binary files /dev/null and b/static/img/500px-Maths1.jpg differ diff --git a/static/img/CNRS.png b/static/img/CNRS.png new file mode 100644 index 0000000..4667e1e Binary files /dev/null and b/static/img/CNRS.png differ diff --git a/static/img/FERMI.png b/static/img/FERMI.png new file mode 100644 index 0000000..442a1bc Binary files /dev/null and b/static/img/FERMI.png differ diff --git a/static/img/GDR_NBODY.png b/static/img/GDR_NBODY.png new file mode 100644 index 0000000..a850455 Binary files /dev/null and b/static/img/GDR_NBODY.png differ diff --git a/static/img/LCPQ.png b/static/img/LCPQ.png new file mode 100644 index 0000000..6c1f839 Binary files /dev/null and b/static/img/LCPQ.png differ diff --git a/static/img/NEXT.jpg b/static/img/NEXT.jpg new file mode 100644 index 0000000..d93619e Binary files /dev/null and b/static/img/NEXT.jpg differ diff --git a/static/img/NanoX.jpg b/static/img/NanoX.jpg new file mode 100644 index 0000000..a956ee1 Binary files /dev/null and b/static/img/NanoX.jpg differ diff --git a/static/img/UPS.png b/static/img/UPS.png new file mode 100644 index 0000000..245631d Binary files /dev/null and b/static/img/UPS.png differ diff --git a/static/img/gdr.png b/static/img/gdr.png new file mode 100644 index 0000000..392da74 Binary files /dev/null and b/static/img/gdr.png differ diff --git a/static/posters/.gitignore b/static/posters/.gitignore new file mode 100644 index 0000000..e69de29 diff --git a/static/presentations/.gitignore b/static/presentations/.gitignore new file mode 100644 index 0000000..e69de29 diff --git a/themes/.gitignore b/themes/.gitignore new file mode 100644 index 0000000..e69de29 diff --git a/themes/beautifulhugo b/themes/beautifulhugo new file mode 160000 index 0000000..45a82b0 --- /dev/null +++ b/themes/beautifulhugo @@ -0,0 +1 @@ +Subproject commit 45a82b0afec828d0b2beaa9450339a18aa45aa1f