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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

5.1. Variational method

We illustrate the variational method through both classical and hybrid-quantum methods. We compare VQE to the variational Monte Carlo method. Further, we also compare the results for VQE to the Quantum Phase Estimation (QPE) algorithm, which is not a variational method.

In this section, we cover the following topics:

  • Section 5.1.1, The Rayleigh-Ritz variational theorem
  • Section 5.1.2, Variational Monte Carlo methods
  • Section 5.1.3, Quantum Phase Estimation (QPE)
  • Section 5.1.4, Description of the VQE algorithm

5.1.1. The Rayleigh-Ritz variational theorem

The Rayleigh-Ritz variational theorem states that the expectation value of the Hamiltonian of a system with respect to the state of an arbitrary wave function () is always an upper bound to the exact ground state energy of the system it describes:

where generally represents time, spatial, and spin variables. This formula is not assuming any particular...

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