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


[ASE_0] Atomic Simulation Environment (ASE),

[NumPy] NumPy: the absolute basics for beginners,

[Psi4_0] Psi4 manual master index,

[PyQMC] PyQMC, a python module that implements real-space quantum Monte Carlo techniques,

[PySCF] The Python-based Simulations of Chemistry Framework (PySCF),

[Qiskit] Qiskit,

[Qiskit_Nat_0] Qiskit_Nature,

[Qiskit_Nature] Introducing Qiskit Nature, Qiskit, Medium, April 6, 2021,

[QuTiP] QuTiP, Plotting on the Bloch Sphere,

[Simpy] SimPy Discrete event simulation for Python,