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Quantum Chemistry and Computing for the Curious

You're reading from  Quantum Chemistry and Computing for the Curious

Product type Book
Published in May 2022
Publisher Packt
ISBN-13 9781803243900
Pages 354 pages
Edition 1st Edition
Languages
Authors (3):
Alex Khan Alex Khan
Profile icon Alex Khan
Keeper L. Sharkey Keeper L. Sharkey
Profile icon Keeper L. Sharkey
Alain Chancé Alain Chancé
Profile icon Alain Chancé
View More author details

Table of Contents (14) Chapters

Preface 1. Chapter 1: Introducing Quantum Concepts 2. Chapter 2: Postulates of Quantum Mechanics 3. Chapter 3: Quantum Circuit Model of Computation 4. Chapter 4: Molecular Hamiltonians 5. Chapter 5: Variational Quantum Eigensolver (VQE) Algorithm 6. Chapter 6: Beyond Born-Oppenheimer 7. Chapter 7: Conclusion 8. Chapter 8: References
9. Chapter 9:Glossary
10. Other Books You May Enjoy Appendix A: Readying Mathematical Concepts 1. Appendix B: Leveraging Jupyter Notebooks on the Cloud 2. Appendix C: Trademarks

Chapter 1: Introducing Quantum Concepts

"There are children playing in the streets who could solve some of my top problems in physics, because they have modes of sensory perception that I lost long ago."

– Robert J. Oppenheimer

Figure 1.1 – Girl looking at the image of an atom [Adapted from image licensed by Getty]

Predicting the behavior of matter, materials, and substances not yet measured experimentally is an exciting prospect. Modern computational tools enable you to conduct virtual experiments on freely available resources. Understanding modern models of how chemistry works is essential if you want to get results that match the way Nature operates.

Classical physics works fine for predicting the trajectory of a ball with Newton's law of gravitation or the trajectory of planets around the sun. However, a more accurate description of Nature, especially chemistry, can be found via quantum physics, which encapsulates...

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