Quantum Chemistry and Computing for the Curious: Illustrated with Python and Qiskit(R) code

Key Features

• Be at the forefront of a quest for increased accuracy in chemistry applications and computing
• Get familiar with some open source quantum chemistry packages to run your own experiments
• Develop awareness of computational chemistry problems by using postulates of quantum mechanics

Book Description

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

What you will learn

• Understand mathematical properties of the building blocks of matter
• Run through the principles of quantum mechanics with illustrations
• Design quantum gate circuit computations
• Program in open-source chemistry software packages such as Qiskit®
• Execute state-of-the-art-chemistry calculations and simulations
• Run companion Jupyter notebooks on the cloud with just a web browser
• Explain standard approximations in chemical simulations

Who this book is for

Professionals interested in chemistry and computer science at the early stages of learning, or interested in a career of quantum computational chemistry and quantum computing, including advanced high school and college students. Helpful to have high school level chemistry, mathematics (algebra), and programming. An introductory level of understanding Python is sufficient to read the code presented to illustrate quantum chemistry and computing

Keeper L. Sharkey, PhD is the founder and CEO of ODE, L3C, a social enterprise that serves through Quantum Science, Technology and Research, qSTAR. She is Chair of Quantum Applied Chemistry at Quantum Security Alliance. She obtained a PhD in Chemical Physics from the University of Arizona as a US National Science Foundation graduate research fellow, May 2015, and a Bachelor's of Science in both Mathematics and Chemistry, May 2010. She remains a Designated Scientific Research Campus Colleague at the University of Arizona. She published over 30 manuscripts in top peer-reviewed journals regarding non-Born-Oppenheimer quantum mechanical finite-nuclear mass variational algorithms and has been cited over 400 times; H-index and i10-index of 10

Alain Chancé is Business advisor ODE, L3C and founder & CEO Quantalain SASU, a management consulting startup. He has over 30 years of experience in major enterprise transformation projects with a focus on data management and governance gained in major management consulting firms. He has a diploma ingénieur civil des Mines from École des Mines de Saint-Étienne (1981).

Alain is co-speaker with Dr. Keeper Sharkey of the event: Next-Generation accuracy for quantum computational chemistry: introducing QLEAN™, Quantum Business Europe 2022.

Alain is a Qiskit® Advocate and is an IBM Certified Associate Developer - Quantum Computation using Qiskit® v0.2X since 2021. He has completed a number of hackathons pertaining to quantum computing since 2018.

Table of Contents

1. Introduction
2. Postulates of quantum mechanics
3. Quantum circuit model of computation
4. Molecular Hamiltonians
5. Variational Quantum Eigensolver (VQE) algorithm
6. Beyond Born-Oppenheimer
7. Conclusion
8. References
9. Glossary