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

Jupyter Notebook

The Jupyter Notebook is a free web application for creating and sharing computational documents that combine executable code with narrative text in Markdown format [Jupyter_0]. It offers a simple, streamlined, document-centric experience. Project Jupyter is a non-profit, open-source project.

Google Colaboratory

Google Colaboratory (or Colab for short) is a free Jupyter Notebook environment that runs entirely in the cloud and provides shared online instances of Jupyter notebooks without having to download or install any software [Colab_0] [Colab_1]. You just need to have a working Gmail account to save and access Google Colab Jupyter notebooks.

IBM Quantum Lab

IBM Quantum Lab is a cloud-enabled Jupyter notebook environment that requires no installation [IBM_QLab0] [IBM_QLab1]. IBM Quantum Composer is a graphical quantum programming tool that lets you drag and drop operations to build quantum circuits and run them on real quantum hardware or simulators...