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

7.2. Quantum chemistry

In Chapter 4, Molecular Hamiltonians and Chapter 5, Variational Quantum Eigensolver (VQE) Algorithm, we illustrated some of the methods of quantum computational chemistry with Python and open-source quantum chemistry packages PySCF, ASE, PyQMC, and Qiskit, solving for the ground state energy level and plotting the BOPES of the hydrogen molecule, the lithium hydride molecule, and the macro-molecule ONCHHC. With the simplest basis (STO-3G), and with a noise-free simulation of a quantum circuit (statevector simulator), the different methods of calculations were in good agreement.

Scientific or industrial applications require highly accurate relative energy estimates of about 1 milli-Hartree (mHA) or even 0.1 mHA of chemical reaction mechanisms. The same accuracy is required for the total electronic energy of each molecule species involved in a chemical reaction of interest [Burg]. The authors of a benchmark of algorithms for calculating the electronic structures...