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

Technical requirements

A companion Jupyter notebook for this chapter can be downloaded from GitHub at https://github.com/PacktPublishing/Quantum-Chemistry-and-Computing-for-the-Curious, which has been tested in the Google Colab environment, which is free and runs entirely in the cloud, and in the IBM Quantum Lab environment. Please refer to Appendix B – Leveraging Jupyter Notebooks in the Cloud, for more information. The companion Jupyter notebook automatically installs the following list of libraries:

  • Numerical Python (NumPy) [NumPy], an open-source Python library that is used in almost every field of science and engineering.
  • Qiskit [Qiskit], an open-source SDK for working with quantum computers at the level of pulses, circuits, and application modules.
  • Qiskit visualization support to enable the use of visualizations and Jupyter notebooks.
  • Qiskit Nature [Qiskit_Nature] [Qiskit_Nat_0], a unique platform to bridge the gap between natural sciences and quantum...