Quantum Theory for Chemical Applications (QTCA), published by Oxford
University Press, New York, NY (2020), is a comprehensive quantum theory
textbook. QTCA was written for beginners as well as for more experienced
students and also for practicing researchers who are working in fields related to
chemistry. See this URL for a table of contents and other information about the
text, and for ordering information. The book is also available from other
sellers.
Please scroll down for a selection of free supplementary material for the
book.
Please view this errata sheet (PDF) for corrections relative to the first print run of
QTCA (late 2020/early 2021). The list will be updated whenever a typographic error
or another mistake is found.
Below, there is a slowly growing list of notebooks in the Wolfram computational language (aka Mathematica syntax) for download. I (Jochen) used Mathematica extensively to create visualizations of quantum mechanics concepts, to illustrate them in QTCA and other publications. I plan to make a range of notebooks available here, covering material across the chapters of QTCA, so that students and course instructors can explore some of the visualizations interactively.
The notebooks (file extension .nb) can be viewed with Mathematica, of course,
but also with the free Wolfram Player. Mathematica is not free software, but many
colleges have campus licenses, which means that students and instructors can use it
without having to pay for an individual license. The Wolfram Player is free for
download, runs on Windows, Mac, and Linux operating systems, and it will faithfully
reproduce the visualizations and their interactive features. The main drawback of
using the Player is that you won’t be able to modify the underlying code easily.
Note: Visualization functionality was confirmed to work with Mathematica and
Wolfram Player versions 13.0 and 13.3, and very likely the software works also with
any of the release 12 and 14+ versions. Mathematica and Wolfram Player version
13.1 have a bug and will not produce correct images. Versions 13.2 might
produce images that appear as if they were based on low-resolution data.
Particle in a Box (PiaB) in 2 Dimensions: Wavefunction Visualization
QTCA Chapter 5, Section 5.2
Download the notebook (0.6 MB) here
Particle in a Box (PiaB) in 3 Dimensions: Wavefunction Visualization
QTCA Chapter 5, Section 5.3
Download the notebook (7.1 MB) here
Molecular Orbital Visualization: F2 Canonical MOs
QTCA Chapter 10, Section 10.1
Download the notebook (35 MB) here
© 2021 – 2025 J. Autschbach.