Quantum Chemistry and Computing for the Curious

This book is a modern presentation of quantum chemical concepts and how it relates to quantum computing to solve problems, focusing on a basic understanding of matter and the building blocks of molecules. We take a deep dive into the postulates of quantum mechanics and highlight the mathematics involved to solve problems.

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Acquire knowledge of quantum chemistry concepts, the postulates of quantum mechanics, and the foundations of quantum computing, and execute illustrations made with Python code, Qiskit, and open-source quantum chemistry packages

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 DescriptionExplore 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 forProfessionals 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