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


In this chapter, we have introduced classical and hybrid classical-quantum variational methods to find the lowest energy eigenvalue for a quantum system and their implementation with a classical PyQMC variational Monte Carlo Python package, which interoperates with the PySCF, and Qiskit Nature using the STO-3G basis with the Python-based PySCF driver.

We have illustrated these methods, solving for the ground state and plotting the BOPES of the hydrogen molecule, the lithium hydride molecule, and the macro molecule.

The results we obtained with Qiskit Nature VQE and QPE are in good agreement with those obtained with the PyQMC and PySCF RHF packages for several combinations of fermionic-to-qubit Hamiltonian mappers and classical gradient descent solvers and by reducing the quantum workload to the outermost two electrons of the formamide molecule. We hope these results will encourage the reader to replay these experiments with different choices of solvers and with other...