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

Chapter 1: Introducing Quantum Concepts

"There are children playing in the streets who could solve some of my top problems in physics, because they have modes of sensory perception that I lost long ago."

– Robert J. Oppenheimer

Figure 1.1 – Girl looking at the image of an atom [Adapted from image licensed by Getty]

Predicting the behavior of matter, materials, and substances not yet measured experimentally is an exciting prospect. Modern computational tools enable you to conduct virtual experiments on freely available resources. Understanding modern models of how chemistry works is essential if you want to get results that match the way Nature operates.

Classical physics works fine for predicting the trajectory of a ball with Newton's law of gravitation or the trajectory of planets around the sun. However, a more accurate description of Nature, especially chemistry, can be found via quantum physics, which encapsulates...