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 4: Molecular Hamiltonians

"The best that most of us can hope to achieve in physics is simply to misunderstand at a deeper level."

– Wolfgang Pauli

Figure 4.1 – Wolfgang Pauli reaching for a deeper understanding of the antisymmetry related to fermionic spin [authors]

At the end of Wolfgang Pauli's 1946 Nobel lecture [Pauli] he states:

"I may express my critical opinion, that a correct theory should neither lead to infinite zero-point energies nor to infinite zero charges, that it should not use mathematical tricks to subtract infinities or singularities, nor should it invent a hypothetical world which is only a mathematical fiction before it is able to formulate the correct interpretation of the actual world of physics."

The concepts in this chapter have a mathematical formulation and do not have a physical or chemical reality. In other words, there are standard approximations used that allow the...