{ "cells": [ { "cell_type": "markdown", "id": "73d4113e", "metadata": {}, "source": [ "# Notation\n", "\n", "## Dirac Notation\n", "One electron integrals\n", "$$\n", "\\langle p | \\hat{h} | q \\rangle = \\int \\phi^*_p(\\mathbf{r}) \\hat{h} \\phi_q(\\mathbf{r}) d\\mathbf{r}\n", "$$\n", "\n", "Dirac notation for two electron integrals\n", "$$\n", "\\langle pq | rs \\rangle = \\int \\phi^*_p(\\mathbf{r}_1) \\phi^*_q(\\mathbf{r}_2) \\frac{1}{r_{12}} \\phi_r(\\mathbf{r}_1) \\phi_s(\\mathbf{r}_2) d\\mathbf{r}_1 d\\mathbf{r}_2\n", "$$\n", "\n", "Mulliken notation\n", "\n", "$$\n", "\\left(pr|qs\\right) = \\int \\phi^*_p(\\mathbf{r}_1)\\phi_r(\\mathbf{r}_1) \\frac{1}{r_{12}} \\phi^*_q(\\mathbf{r}_2) \\phi_s(\\mathbf{r}_2) d\\mathbf{r}_1 d\\mathbf{r}_2\n", "$$\n", "\n", "ERI\n", "$$\n", "\\langle pq||rs \\rangle = \\langle pq | rs \\rangle - \\langle pq | sr \\rangle = \\left(pr|qs\\right) - \\left(ps|qr\\right)\n", "$$\n", "\n", "## CC Notation\n", "\n", "### Normal order\n", "\n", "Normal ordered string\n", "$$\n", "\\{a^\\dagger_p a_q\\}\n", "$$\n", "\n", "Examples:\n", "$$\n", "\\begin{aligned}\n", "& \\{a^\\dagger_p a_q\\} = a^\\dagger_p a_q \\\\\n", "& \\{a_q a^\\dagger_p\\} = -a^\\dagger_p a_q \\\\\n", "& \\{a^\\dagger_p a^\\dagger_q a_r a_s\\} = a^\\dagger_p a^\\dagger_q a_r a_s \\\\\n", "& \\{a^\\dagger_p a_sa^\\dagger_q a_r\\} = -a^\\dagger_p a^\\dagger_q a_r a_s = a^\\dagger_p a^\\dagger_q a_s a_r \\\\\n", "\\end{aligned}\n", "$$\n", "\n", "Determinant\n", "\n", "$$\n", "|\\Phi_0\\rangle = a^\\dagger_p a_q |0\\rangle\n", "$$\n" ] } ], "metadata": { "kernelspec": { "display_name": "Python 3 (ipykernel)", "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": "3.11.4" } }, "nbformat": 4, "nbformat_minor": 5 }