2D density evolution up to 100 fs for the wavefunction in the butatriene cation in the X̃ (lower excited) state, showing bifurication from the à (upper excited) state at a conical intersection between the two states. See also Faraday Discuss., 2004, 127, 307-323, Fig. 4.
This repository contains the code and report for my thesis project, Creation of a Graphics User Interface for the Analysis of Quantum Dynamics Simulations, as part of my degree in MSc Scientific and Data Intensive Computing. The goal of the project was to improve the pre-existing CLI analysis framework for the quantum dynamics simulation software with a new graphical user interface (GUI) using PyQT.
This project, while standalone, depends on Quantics, the software required to perform the simulation. This repository does not contain Quantics. However, the folder demo/ contains example output files from the Quantics simulation and analysis which you can inspect by enabling no command mode in the Options menu of the GUI.
If you already have access to the Quantics repository, there should already be an existing (hopefully more up-to-date) version present in source/analysis/.
- Code is stored in the
analysis_gui/directory.- For information on installation, see the README in this directory, or read the documentation.
- Documentation is stored in the
doc/directory. The HTML file can be opened with a web browser. - The report and presentation are stored in the
report/directory.- In order to compile
report.tex, a LuaLaTeX or XeTeX engine is required as it depends onunicode-math. presentation.pptxcontains CMU Serif and CMU Sans-serif fonts (Download link). Without these, the presentation may look strange.
- In order to compile