Quantum Chemistry and Computing for the Curious: Illustrated with Python and Qiskit® code
Author: Keeper L. Sharkey,Alain Chance,Alex Khan (Foreword)
Publisher finelybook 出版社: Packt Publishing (May 20, 2022)
Language 语言: English
Print Length 页数: 354 pages
ISBN-10: 1803243902
ISBN-13: 9781803243900
Book Description
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 Author: using postulates of quantum mechanics
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 Author: 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
