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

1.6. Complexity theory insights

Complexity theory has two important facets: one is regarding the PEP and the use of the BO approximation, to which we dedicate part of Chapter 2, Postulates of Quantum Mechanics; and two is the complexity of computation. This section describes the complexity of computation as it relates to quantum systems.

In his keynote lecture at the Physics of Computation Conference at MIT in 1981 [MIT_QC_1981], Richard Feynman asked the question: "Can a classical computer simulate either a classical system or a quantum system exactly?" He also stated that the number of computer elements required to simulate a large physical system should only be proportional to the size of the physical system. Feynman pointed out that calculating the probability of each of particles of a large quantum system being at each of points require an amount of memory proportional to , that is, increasing exponentially with . His next question was whether a classical system...