Book Image

Quantum Chemistry and Computing for the Curious

By : Alex Khan, Keeper L. Sharkey, Alain Chancé
Book Image

Quantum Chemistry and Computing for the Curious

By: Alex Khan, Keeper L. Sharkey, Alain Chancé

Overview of this book

Explore quantum chemical concepts and the postulates of quantum mechanics in a modern fashion, with the intent to see how chemistry and computing intertwine. Along the way you’ll relate these concepts to quantum information theory and computation. We build a framework of computational tools that lead you through traditional computational methods and straight to the forefront of exciting opportunities. These opportunities will rely on achieving next-generation accuracy by going further than the standard approximations such as beyond Born-Oppenheimer calculations. Discover how leveraging quantum chemistry and computing is a key enabler for overcoming major challenges in the broader chemical industry. The skills that you will learn can be utilized to solve new-age business needs that specifically hinge on quantum chemistry
Table of Contents (14 chapters)
Chapter 8: References
Chapter 9:Glossary
Appendix B: Leveraging Jupyter Notebooks on the Cloud
Appendix C: Trademarks

Technical requirements

A companion Jupyter notebook for this chapter can be downloaded from GitHub at, which has been tested in the Google Colab environment, which is free and runs entirely in the cloud, and in the IBM Quantum Lab environment. Please refer to Appendix B – Leveraging Jupyter Notebooks in the Cloud, for more information. The companion Jupyter notebook automatically installs the following list of libraries:

  • NumPy [NumPy], an open-source Python library that is used in almost every field of science and engineering
  • SciPy [SciPy], a free and open-source Python library used for scientific computing and technical computing

The companion Jupyter notebook does not include the installation of the Psi4 free and open source software for high-throughput quantum chemistry [Psi4_0], which we used to perform a simple calculation of the vibrational frequency analysis of the carbon...