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)
8
Chapter 8: References
9
Chapter 9:Glossary
Appendix B: Leveraging Jupyter Notebooks on the Cloud
Appendix C: Trademarks

Chapter 8: References

[ASE_0] Atomic Simulation Environment (ASE), https://wiki.fysik.dtu.dk/ase/index.html

[ASE_1] ASE, The Atoms object, https://wiki.fysik.dtu.dk/ase/ase/atoms.html

[ASE_2] ASE Visualization, https://wiki.fysik.dtu.dk/ase/ase/visualize/visualize.html#module-ase.visualize

[Aaronson_1] Scott Aaronson, The Limits of Quantum Computers, Scientific American, March 2008, https://www.scientificamerican.com/article/the-limits-of-quantum-computers/

[Aaronson_2] Scott Aaronson, The Limits of Quantum Computers (DRAFT), https://www.scottaaronson.com/writings/limitsqc-draft.pdf

[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, https://doi.org/10.1021/cr200419d

[Adamowicz_2] Sergiy Bubin and Ludwik Adamowicz, Computer program...