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 6: Beyond Born-Oppenheimer

“The first principle is that you must not fool yourself – and you are the easiest person to fool.”

– Richard Feynman

“Scientific progress is measured in units of courage, not intelligence.”

– Paul Dirac

Figure 6.1 – Dr. Keeper Sharkey imagining molecular vibrations of a diatomic molecule [authors]

Determining molecular structure and vibrational spectra computationally are two essential goals of modern computational chemistry that have applications in many areas, from astrochemistry to biochemistry and climate change mitigation. The computational complexity grows exponentially when the number of atoms and/or identical particles increases linearly. There is additional complexity associated when there are significant couplings between rotational and vibrational degrees of freedom, and at high energy states, including near the dissociation and ionization limit...