publish student version commit 1

triggered by https://github.com/lcbc-epfl/iesm/commit/855a4c3ef2c5330629217a80ff3aa7149a7bcabe

iesm/Exercises/Ex6/IESM_Ex6.ipynb

@@ -1 +1 @@
-{"cells": [{"cell_type": "markdown", "metadata": {}, "source": ["\n", "\n", "# DFT vs (Post) HF Methods\n", "\n", "All methods discussed so far evaluate the energy of a system based on\n", "its wavefunction $\\Psi$; a purely mathematical object that lacks any\n", "direct physical interpretation. In the next two sets of exercises, you\n", "will explore a formalism that is based on a physical observable, called\n", "**Density Functional Theory** (**DFT**). Rather than linking observables to\n", "abstract wavefunctions, DFT relates any observable to a physical,\n", "measurable quantity, the electron density $\\rho$. \n", "\n", "In the next two sets of exercises, you will assess the performance of\n", "various state-of-the-art density functionals in the prediction of\n", "reaction enthalpies and geometric properties, and you will compare your\n", "results to both wavefunction theory and experimental data. The first\n", "exercise constitutes more of a practical introduction; you will be\n", "provided with more ample theoretical information on DFT in the following\n", "week.\n", "\n", "<button name=\"button\" class=\"btn px-3 py-1 enc-btn\">[\ud83d\udce5 Download introductory slides](https://github.com/lcbc-epfl/iesm-public/blob/gh-pages/Exercises/Ex6/Slides_Ex6.md.pdf)</button>\n", "\n", "\n", "[ <img src=\"https://badgen.net/static/Report%20Template/Google%20Docs/yellow\" />](https://drive.google.com/viewer?url=https://lcbc-epfl.github.io/iesm-public/templates/exercise-template-ex6.docx)\n", "\n", "[<img src=\"https://badgen.net/static/Report%20Template/Overleaf/green\"/>](https://www.overleaf.com/docs?snip_uri=https://lcbc-epfl.github.io/iesm-public/templates/exercise-template-ex6.tex)\n", "\n", "::::{grid}\n", ":gutter: 3\n", "\n", ":::{grid-item-card} \n", "\n", "\ud83c\udfaf **Learning goals**\n", "^^^\n", "\n", "Compare accuracy and efficiency of electron density based methods to wavefunction based methods\n", "\n", "Compare exchange-correlation functionals used in DFT calculations\n", "\n", "Learn how frontier orbital visualization supports the analysis of electronic structure calculations\n", ":::\n", "\n", ":::{grid-item-card} \n", "\n", "\ud83d\udcd6 **Chapter in script**\n", "^^^\n", "\n", "Chapter 8 - Density Functional Theory\n", ":::\n", "\n", ":::{grid-item-card} \n", "\n", "\ud83d\udcda **Resources**\n", "^^^\n", "Introduction to Density Functional Theory (DFT) by David Sherrill [video](https://www.youtube.com/watch?v=QGyfGCZT110 )\n", "\n", "Review of DFT Methods by Axel D. Becke [article](https://doi.org/10.1063/1.4869598)\n", ":::\n", "::::\n"]}, {"cell_type": "markdown", "metadata": {}, "source": []}], "metadata": {"celltoolbar": "Tags", "kernelspec": {"display_name": "Python3", "language": "python", "name": "python3"}, "language_info": {"codemirror_mode": {"name": "ipython", "version": 3}, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.12.5"}}, "nbformat": 4, "nbformat_minor": 4}
+{"cells": [{"cell_type": "markdown", "metadata": {"editable": true, "slideshow": {"slide_type": ""}, "tags": []}, "source": ["\n", "\n", "# DFT vs (Post) HF Methods\n", "\n", "All methods discussed so far evaluate the energy of a system based on\n", "its wavefunction $\\Psi$; a purely mathematical object that lacks any\n", "direct physical interpretation. In the next two sets of exercises, you\n", "will explore a formalism that is based on a physical observable, called\n", "**Density Functional Theory** (**DFT**). Rather than linking observables to\n", "abstract wavefunctions, DFT relates any observable to a physical,\n", "measurable quantity, the electron density $\\rho$. \n", "\n", "In the next two sets of exercises, you will assess the performance of\n", "various state-of-the-art density functionals in the prediction of\n", "reaction enthalpies and geometric properties, and you will compare your\n", "results to both wavefunction theory and experimental data. The first\n", "exercise constitutes more of a practical introduction; you will be\n", "provided with more ample theoretical information on DFT in the following\n", "week.\n", "\n", "<button name=\"button\" class=\"btn px-3 py-1 enc-btn\">[\ud83d\udce5 Download introductory slides](https://github.com/lcbc-epfl/iesm-public/blob/gh-pages/Exercises/Ex6/Slides_Ex6.md.pdf)</button>\n", "\n", "\n", "[ <img src=\"https://badgen.net/static/Report%20Template/Google%20Docs/yellow\" />](https://drive.google.com/viewer?url=https://lcbc-epfl.github.io/iesm-public/templates/exercise-template-ex6.docx)\n", "\n", "[<img src=\"https://badgen.net/static/Report%20Template/Overleaf/green\"/>](https://www.overleaf.com/docs?snip_uri=https://lcbc-epfl.github.io/iesm-public/templates/exercise-template-ex6.tex)\n", "\n", "::::{grid}\n", ":gutter: 3\n", "\n", ":::{grid-item-card} \n", "\n", "\ud83c\udfaf **Learning goals**\n", "^^^\n", "\n", "Compare accuracy and efficiency of electron density based methods to wavefunction based methods\n", "\n", "Compare exchange-correlation functionals used in DFT calculations\n", "\n", "Learn how frontier orbital visualization supports the analysis of electronic structure calculations\n", ":::\n", "\n", ":::{grid-item-card} \n", "\n", "\ud83d\udcd6 **Chapter in script**\n", "^^^\n", "\n", "Chapter 8 - Density Functional Theory\n", ":::\n", "\n", ":::{grid-item-card} \n", "\n", "\ud83d\udcda **Resources**\n", "^^^\n", "Introduction to Density Functional Theory (DFT) by David Sherrill [video](https://www.youtube.com/watch?v=QGyfGCZT110 )\n", "\n", "Review of DFT Methods by Axel D. Becke [article](https://doi.org/10.1063/1.4869598)\n", ":::\n", "::::\n"]}, {"cell_type": "markdown", "metadata": {}, "source": []}], "metadata": {"celltoolbar": "Tags", "kernelspec": {"display_name": "Python3", "language": "python", "name": "python3"}, "language_info": {"codemirror_mode": {"name": "ipython", "version": 3}, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.12.5"}}, "nbformat": 4, "nbformat_minor": 4}