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

1.2. Particles and matter

In general, particles and matter have three unique properties that do not change: mass, charge, and magnetic spin. For some particles, these properties can have a value of zero; otherwise, these properties are real numbers and can be measured experimentally. Mass can only be positive, while charge can be positive or negative.

In the following subsections, we will review elementary and composite particles, which include both fermions and bosons. Understanding these kinds of particles is fundamental to the understanding of quantum chemistry and the potential use of quantum computing.

Elementary particles

Elementary particles are either fermions or bosons [Part_1]. The term fermion was coined by Dirac, who was inspired by the physicist Enrico Fermi. Elementary boson particles are part of the Standard Model [Std_model] and do not necessarily take part in quantum chemistry, but rather fundamental physics.

The electron () is the primary elementary fermionic...