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


  1. True or False: The computational complexity of determining molecular structure and vibrational spectra increases exponentially as a function of the number of atoms.
  2. What does the acronym ECG stand for?
  3. True or False: In the harmonic oscillator approximation, the force required to extend the spring is proportional to the extension.
  4. True or False: When the vibrational energy is high, the harmonic oscillator approximation is no longer valid.
  5. True or False: The geometry of the molecule used for vibrational analysis must first be optimized so that the atoms are in equilibrium and have no momentum.