E-book details

Quantum Chemistry and Computing for the Curious. Illustrated with Python and Qiskit® code

Quantum Chemistry and Computing for the Curious. Illustrated with Python and Qiskit® code

Keeper L. Sharkey, Alain Chancé, Alex Khan

Ebook
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
  • 1. Introduction
  • 2. Postulates of quantum mechanics
  • 3. Quantum circuit model of computation
  • 4. Molecular Hamiltonians
  • 5. Variational Quantum Eigensolver (VQE) algorithm
  • 6. Beyond Born-Oppenheimer
  • 7. Conclusion
  • 8. References
  • 9. Glossary
  • Title: Quantum Chemistry and Computing for the Curious. Illustrated with Python and Qiskit® code
  • Author: Keeper L. Sharkey, Alain Chancé, Alex Khan
  • Original title: Quantum Chemistry and Computing for the Curious. Illustrated with Python and Qiskit® code
  • ISBN: 9781803238593, 9781803238593
  • Date of issue: 2022-05-20
  • Format: Ebook
  • Item ID: e_2wxu
  • Publisher: Packt Publishing