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


[Arute] Arute, F., Arya, K., Babbush, R. et al., Quantum supremacy using a programmable superconducting processor, Nature 574, 505–510 (2019),

[Auffeves] Alexia Auffèves, Optimiser la consommation énergétique des calculateurs quantiques : un défi interdisciplinaire, Reflets phys. N°69 (2021) 16-20, 12 July 2021,

[Babbush] Ryan Babbush, Feb. 24, 2021, The Promise of First Quantized Quantum Simulations of Chemistry, Google AI Quantum, Chemistry's fault tolerant future is first quantized!,

[Burg] Vera von Burg, Guang Hao Low, Thomas Häner, Damian S. Steiger, Markus Reiher, Martin Roetteler, Matthias Troyer, Quantum computing enhanced computational catalysis, 3 Mar 2021, 10.1103/PhysRevResearch.3.033055,

[Corcoles] A. D. Córcoles, Maika Takita, Ken Inoue, Scott...