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Quantum Chemistry and Computing for the Curious

Quantum Chemistry and Computing for the Curious
Author: Keeper L. Sharkey, Alain Chance
publisher : Packt Publishing, Year: 2022
ISBN 10 :1803243902
ISBN 13 :‎‎‎9781803243900
page Number : 354
file size : 6 MB




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 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