From b6bfef6f144a1e47e74642eec8229515e35a5c70 Mon Sep 17 00:00:00 2001
From: kramerqk <150878121+kramerqk@users.noreply.github.com>
Date: Wed, 4 Mar 2026 21:54:45 +0100
Subject: [PATCH] docs: new readme
---
README.md | 211 +++++++++----------------
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create mode 100644 for_presentation/density_animation.gif
diff --git a/README.md b/README.md
index af7fc96..4f542a1 100644
--- a/README.md
+++ b/README.md
@@ -1,27 +1,50 @@
-
-
-# RTEST: Real Time Electronic Structure Theory
-
-
+# RTEST: Real-Time Electronic Structure Theory
+
+
+
## Overview
-RTEST is a Python package for real-time electronic structure theory simulations, implementing Time-Dependent Hartree-Fock (TDHF) and Time-Dependent Density Functional Theory (TDDFT) methods.
+RTEST is a Python package for simulating the electronic response of molecules to lasers by means of real-time electronic structure theory. In contrast to linear-response models, Time-Dependent Hartree-Fock (TDHF) and Time-Dependent Density Functional Theory (TDDFT) methods numerically propagate the density using the von Neumann equation and therefore include higher-order density responses. The ground state calculations are performed using PySCF.
+
+Two interfaces are provided: a programmatic interface suited for pipeline development and in-depth analysis, as well as a command-line interface that reads from an input configuration file.
+
+> [!NOTE]
+> RTEST is not intended to be a fully sophisticated quantum chemistry program. It is rather a prototyping project aimed at gaining insights into each aspect that makes up a real-time electron dynamics simulation.
+
+## Features
+
+### Modularisation
+
+Real-time simulations are typically composed of multiple components such as the propagator, the molecule and environment as well as the desired output. As RTEST is highly modularised, many components can be exchanged to benchmark each part that makes up the simulation. This includes - among other things - the choice of:
+- simulation method (Hartree-Fock and Density Functional Theory),
+- propagator (fixed and adaptive timestep Runge-Kutta, Magnus expansion),
+- laser (intensity, type, orientation),
+- output (absorption spectrum, induced dipole, density difference).
+
+### Visualisation
+
+An interactive animation of the density difference is accessible through the browser.
+
+
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