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

Mathematical definitions

Pauli exclusion principle (PEP) #

In 1925, Pauli described the PEP for electrons, which states that it is impossible for two electrons of the same atom to simultaneously have the same values of the following four quantum numbers: , the principal quantum number; , the angular momentum quantum number; , the magnetic quantum number; and , the spin quantum number.

Following the discovery of various types of elementary particles, the PEP for electrons has been generalized for all elementary particles and composite systems. Remember that fermions are particles that have half-integer spin () and bosons are particles that have integer spin (). The general formulation of the PEP states the total wave function for a quantum system must have certain symmetries for all sets of identical particles, that is, electrons and identical nuclei, both bosons and fermions, under the operation of pair particle permutation:

  • For fermions, the total wave function must...