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


[Adamowicz_1] Sergiy Bubin, Michele Pavanello, Wei-Cheng Tung, Keeper L. Sharkey, and Ludwik Adamowicz, Born–Oppenheimer and Non-Born–Oppenheimer, Atomic and Molecular Calculations with Explicitly Correlated Gaussians, Chem. Rev. 2013, 113, 1, 36–79, October 1, 2012,

[Adamowicz_2] Sergiy Bubin and Ludwik Adamowicz, Computer program ATOM-MOL-nonBO for performing calculations of ground and excited states of atoms and molecules without assuming the Born–Oppenheimer approximation using all-particle complex explicitly correlated Gaussian functions, J. Chem. Phys. 152, 204102 (2020),

[Adamowicz_4] Jim Mitroy, Sergiy Bubin, Wataru Horiuchi, Yasuyuki Suzuki, Ludwik Adamowicz, Wojciech Cencek, Krzysztof Szalewicz, Jacek Komasa, D. Blume, and Kálmán Varga, Rev. Mod. Phys. 85, 693 – Published 6 May 2013, Theory and application of explicitly correlated Gaussians,...