Quantum Chemistry and Computing for the Curious - Illustrated with Python and Qiskit® code

Alexa Khan, Keeper L. Sharkey, Alain Chancé

Summary

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

Available since: 05/20/2022.

Print length: 354 pages.

Science & Technology

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