Book Image

Quantum Chemistry and Computing for the Curious

By : Keeper L. Sharkey, Alain Chancé
Book Image

Quantum Chemistry and Computing for the Curious

By: 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


[Bubin] Bubin, S., Cafiero, M., & Adamowicz, L., Non-Born-Oppenheimer variational calculations of atoms and molecules with explicitly correlated Gaussian basis functions, Advances in Chemical Physics, 131, 377-475,

[Cmap] Choosing Colormaps in Matplotlib,

[Lucr_1] Lucretius on the Nature of Things, Literally translated into English prose by the Rev. John Selby Watson, M.A., London 1870,

[Lucr_2] Thomas Nail, Lucretius: Our Contemporary, 15 Feb 2019,

[Lucr_3] David Goodhew, Lucretius lecture, Life, love, death and atomic physics,

[NumPy] NumPy: the absolute basics for beginners,

[Phys5250] Addition of angular momentum, University of Colorado, PHYS5250,

[SciPy_sph] SciPy, API reference, Compute spherical harmonics, scipy.special.sph_harm,

[Sharkey_0] Keeper L. Sharkey and Ludwik Adamowicz, An algorithm for nonrelativistic quantum mechanical finite-nuclear-mass variational calculations of nitrogen atom in L = 0, M = 0 states using all-electrons explicitly correlated Gaussian basis functions, J. Chem. Phys. 140, 174112 (2014),

[SymPy_CG] SymPy, Clebsch-Gordan Coefficients,

[SymPy_Rnl] Hydrogen Wavefunctions,

[SymPy] SymPy, A Python library for symbolic mathematics,

[Sph_Real] Wikipedia, Spherical Harmonics, Real forms,

[Ucsd] University of Californian San Diego, Spherical Coordinates and the Angular Momentum Operators,

[Wiki_1] Mathematical formulation of quantum mechanics, Wikipedia,