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

Chapter 9:Glossary

By convention an asterisk indicates that there is a complimentary entry in Appendix A – Readying Mathematical Concepts.

Angular momentum quantum number *

Also known as the orbital quantum number or the azimuthal quantum number, and denoted by , this describes the electron subshell and gives the magnitude of the orbital angular momentum.

Anti-commutator *

An operation of two operators defined as: .

Anti-commutation *

A set of fermionic annihilation operators and creation operators that act on local electron modes can be defined that satisfy anti-commutation relations.


A basic particle that composes a chemical element. It consists of a nucleus surrounded by moving electrons arranged in orbitals that describe their positions in terms of probabilities. The atom has no overall electric charge.

Atomic number

A number that identifies an atom by the number of protons/electrons in the atom being specified.

Atomic or molecular...