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

Chapter 3: Quantum Circuit Model of Computation

"As we scale towards a million [qubits], I think we've got some fundamental issues in error correction, control, and maybe quantum physics that can rear their heads," he said, adding that even those problems are "solvable."

– Arvind Krishna, IBM chairman and CEO

Figure 3.1 – Scaling of the quantum computer [authors]

There are fundamental differences between classical computing and quantum computing; classical computing is deterministic with 1s and 0s, and quantum is probabilistic with a twist. Quantum computers work with probability amplitudes, which is a postulate of quantum mechanics (see Section 2.2, Postulate 2 – Probability amplitudes). The probabilistic amplitudes of quantum computing behave differently from classical probabilities in that these values can cancel each other out, which is known as destructive interference.

Destructive interference...