Book Image

Quantum Chemistry and Computing for the Curious

By : Alex Khan, Keeper L. Sharkey, Alain Chancé
Book Image

Quantum Chemistry and Computing for the Curious

By: Alex Khan, Keeper L. Sharkey, Alain Chancé

Overview of this book

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
Table of Contents (14 chapters)
Chapter 8: References
Chapter 9:Glossary
Appendix B: Leveraging Jupyter Notebooks on the Cloud
Appendix C: Trademarks

How to navigate the book

We advise you to follow the sequential ordering of chapters and gradually master the concepts, methods, and tools that will be useful later in the book.

  • Chapter 1, Introducing Quantum Concepts, presents a history of quantum chemistry and quantum computing, and introduces the fundamental building blocks of nature, particles and matter, light and energy, and quantum numbers.
  • Chapter 2, Postulates of Quantum Mechanics, gives a non-expert in quantum physics the concepts, definitions, and notation of quantum mechanics and quantum information theory necessary to grasp the content of this book.
  • Chapter 3, Quantum Circuit Model of Computation, introduces the quantum circuit model of computation and Qiskit Nature, an open-source framework that provides tools for computing ground state energy, excited states, and dipole moments of molecules.
  • Chapter 4, Molecular Hamiltonians, presents the molecular Hamiltonian, modeling the electronic structure of a molecule and fermions to qubit mappings.
  • Chapter 5, Variational Quantum Eigensolver (VQE) Algorithm, shows a process for solving the ground state of a molecule, focusing on the Hydrogen molecule, illustrated with the Variational Quantum Eigensolver (VQE) algorithm using Qiskit Nature.
  • Chapter 6, Beyond Born-Oppenheimer, gives a glimpse of the beyond Born-Oppenheimer approaches that have not yet been popularized.
  • Chapter 7, Conclusion, is the opening to the next book.
  • Chapter 8, References, provides a consolidated list of all the references given at the end of each chapter.
  • Chapter 9, Glossary, provides a convenient way to look up terms.
  • Appendix A, Readying Mathematical Concepts, introduces concepts with illustrations in Python code.
  • Appendix B, Leveraging Jupyter Notebooks in the Cloud, explains how to use free environments on the cloud to run the companion Jupyter notebooks we provide.
  • Appendix C, Trademarks, lists all the trademarks of the products used in this book.