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

References

[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, https://doi.org/10.1002/0471739464.ch6

[Cmap] Choosing Colormaps in Matplotlib, https://matplotlib.org/stable/tutorials/colors/colormaps.html

[Lucr_1] Lucretius on the Nature of Things, Literally translated into English prose by the Rev. John Selby Watson, M.A., London 1870, https://www.google.fr/books/edition/Lucretius_On_the_Nature_of_Things/59HTAAAAMAAJ?hl=en&gbpv=1&printsec=frontcover

[Lucr_2] Thomas Nail, Lucretius: Our Contemporary, 15 Feb 2019, https://www.youtube.com/watch?v=VMrTk1A2GX8

[Lucr_3] David Goodhew, Lucretius lecture, Life, love, death and atomic physics, https://www.youtube.com/watch?v=mJZZd3f_-oE

[NumPy] NumPy: the absolute basics for beginners, https://numpy.org/doc/stable/user/absolute_beginners.html

[Phys5250] Addition of angular momentum, University of Colorado, PHYS5250, https://physicscourses.colorado.edu/phys5250/phys5250_fa19/lecture/lec32-addition-angular-momentum/

[SciPy_sph] SciPy, API reference, Compute spherical harmonics, scipy.special.sph_harm, https://docs.scipy.org/doc/scipy/reference/generated/scipy.special.sph_harm.html

[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), https://doi.org/10.1063/1.4873916

[SymPy_CG] SymPy, Clebsch-Gordan Coefficients, https://docs.sympy.org/latest/modules/physics/quantum/cg.html

[SymPy_Rnl] Hydrogen Wavefunctions, https://docs.sympy.org/latest/modules/physics/hydrogen.html

[SymPy] SymPy, A Python library for symbolic mathematics, https://www.sympy.org/en/index.html

[Sph_Real] Wikipedia, Spherical Harmonics, Real forms, https://en.wikipedia.org/wiki/Spherical_harmonics#Real_forms

[Ucsd] University of Californian San Diego, Spherical Coordinates and the Angular Momentum Operators, https://quantummechanics.ucsd.edu/ph130a/130_notes/node216.html

[Wiki_1] Mathematical formulation of quantum mechanics, Wikipedia, https://en.wikipedia.org/wiki/Mathematical_formulation_of_quantum_mechanics