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

References

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

[Colab_0] Welcome to Colaboratory, Google Colab FAQ, https://research.google.com/colaboratory/faq.html

[Colab_1] Welcome to Colaboratory, https://colab.research.google.com/

[H5py] Quick Start Guide, https://docs.h5py.org/en/stable/quick.html

[IBM_QLab0] IBM Quantum Lab, https://quantum-computing.ibm.com/lab

[IBM_QLab1] Welcome to Quantum Lab, https://quantum-computing.ibm.com/lab/docs/iql/

[IBM_comp1] Welcome to IBM Quantum Composer, https://quantum-computing.ibm.com/composer/docs/iqx/

[IBM_comp2] IBM Quantum Composer, https://quantum-computing.ibm.com/composer/files/new

[Jupyter_0] Jupyter, https://jupyter.org/

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

[Psi4_0] Psi4 manual master index, https://psicode.org/psi4manual/master/index.html

[Psi4_1] Get Started with PSI4,...