-
Book Overview & Buying
-
Table Of Contents
Quantum Chemistry and Computing for the Curious
By :
Quantum Chemistry and Computing for the Curious
By:
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)
Preface
Chapter 1: Introducing Quantum Concepts
Free Chapter
Chapter 2: Postulates of Quantum Mechanics
Chapter 3: Quantum Circuit Model of Computation
Chapter 4: Molecular Hamiltonians
Chapter 5: Variational Quantum Eigensolver (VQE) Algorithm
Chapter 6: Beyond Born-Oppenheimer
Chapter 7: Conclusion
Chapter 8: References
Chapter 9:Glossary
Other Books You May Enjoy
Appendix A: Readying Mathematical Concepts
Appendix B: Leveraging Jupyter Notebooks on the Cloud
Appendix C: Trademarks
, the principal quantum number; 
, the angular momentum quantum number; 
, the magnetic quantum number; and 
, the spin quantum number.
) and bosons are particles that have integer spin (
). The general formulation of the PEP states the total wave function 
for a quantum system must have certain symmetries for all sets of identical particles, that is, electrons and identical nuclei, both bosons and fermions, under the operation of pair particle permutation:
