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


"Learning is finding out what you already know. Doing is demonstrating that you know it. Teaching is reminding others that they know just as well as you. You are all learners, doers, teachers."

– Richard Bach

Figure 0.1 – Learning quantum computing and quantum chemistry [authors]

This book aims to demystify quantum chemistry and computing, discuss the future of quantum technologies based on current limitations, demonstrate the usefulness and shortcomings of the current implementations of quantum theory, and share our love of the topic.

This book is not a traditional presentation of quantum chemistry nor quantum computing, but rather an explanation of how the two topics intertwine through the illustration of the postulates of quantum mechanics, particularly with Python code and open-source quantum chemistry packages.

Quantum chemistry has many applications in industry, from pharmaceutical design to energy creation and the development of quantum computing in recent years. With adequate knowledge of quantum chemistry and the postulates of quantum mechanics, we can overcome some of the major hurdles humanity faces and achieve positive impacts. We hope that you can learn sufficient details to be a part of the new and productive solutions moving forward.