Quantum Chemistry and Computing for the Curious

Keeper L. Sharkey, Alain Chance, Alex Khan

• Publisher: Packt Publishing
• Year: 2022
• eBook ISBN: 9781803238593
• Edition: 1
• Topic: Mathematics
• Subtopic: Computer Science General
• Index: Mathematics

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 packagesKey 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 mechanicsBook 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 chemistryWhat 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 simulationsWho 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

Table of contents

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