Book Image

Quantum Chemistry and Computing for the Curious

By : Keeper L. Sharkey, Alain Chancé
Book Image

Quantum Chemistry and Computing for the Curious

By: 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

1.1. Understanding the history of quantum chemistry and mechanics

Knowing the development of quantum chemistry during the early part of the 20th century is important in order to understand how the postulates of quantum mechanics were discovered. It will also help you grasp the major approximations that have enabled us to achieve scientific milestones. We will mention concepts that will be discussed and described in later chapters of the book, so don't be concerned if you don't understand what the ideas mean or imply. We want to simply start using the terminology of quantum concepts to give some context to the five postulates of quantum mechanics presented in the rest of the book.

Figure 1.2 – Robert J. Oppenheimer – Ed Westcott (U.S. Government photographer), Public domain, via Wikimedia Commons

Quantum mechanics has been a disruptive topic of conversation in the scientific community for just over a century. The most notable controversy...