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

Quantum chemistry

The fundamentals of quantum mechanics and the five postulates directly impact material research and computational chemistry for finding new drugs and catalysts, enabling efficient and cleaner processes for converting chemicals from one form to another. Quantum chemistry is also essential for designing future quantum computers that use the properties of atoms and/or ions. However, quantum chemistry remains an elusive topic that seemingly takes many years to master.

We think that the traditionally long-term achievement of literacy of the topic is directly related to the perceived complexity of the topic and historical approximations made to increase accessibility and usability with conventional computing. With approximation in place and wide acceptance by the scientific community as the only way forward, some fundamental concepts are often overlooked, misunderstood, and eliminated from the disciplines depending on these ideas. We see this as an opportunity to share our love of quantum chemistry in its full potential to enhance the friendliness of and approachability of the topic.

We will share sufficient details so that you understand the limitations that were historically established. For instance, we present a general formulation of the Pauli exclusion principle for all elementary particles that also holds for composite particles, which many textbooks do not adequately explain.

There is more to the quantum story but too much to be included as a first book for the curious. Therefore, we plan to write a following book that expands cutting-edge quantum ideas that are not yet widely used in the scientific community.