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

Appendix C: Trademarks

Atomic Simulation Environment (ASE) is copyright © 2022, ASE-developers.

Google Colab is copyright © 2017, COLAB, LLC.

h5py, a thin, Pythonic wrapper around HDF5, which runs on Python 3 (3.6+), is copyright © 2008, Andrew Collette and contributors.

IBM®, IBM Q Experience®, and Qiskit® are registered trademarks of IBM Corporation.

Linux is the registered trademark of Linus Torvalds in the U.S. and other countries.

Psi4, an open-source quantum chemistry software package, is copyright © 2007-2022, the Psi4 developers.

pyQMC, a Python module that implements real-space quantum Monte Carlo techniques, is copyright © 2019, Lucas K Wagner, pyQMC authors.

The Python-based Simulations of Chemistry Framework (PySCF) is copyright © 2014, the PySCF developers.

Python is copyright© 2001-2022 Python Software Foundation.

The Python logo is trademark of the Python Software Foundation: https://www.python...