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Quantum Chemistry and Computing for the Curious

You're reading from  Quantum Chemistry and Computing for the Curious

Product type Book
Published in May 2022
Publisher Packt
ISBN-13 9781803243900
Pages 354 pages
Edition 1st Edition
Languages
Authors (3):
Alex Khan Alex Khan
Profile icon Alex Khan
Keeper L. Sharkey Keeper L. Sharkey
Profile icon Keeper L. Sharkey
Alain Chancé Alain Chancé
Profile icon Alain Chancé
View More author details

Table of Contents (14) Chapters

Preface 1. Chapter 1: Introducing Quantum Concepts 2. Chapter 2: Postulates of Quantum Mechanics 3. Chapter 3: Quantum Circuit Model of Computation 4. Chapter 4: Molecular Hamiltonians 5. Chapter 5: Variational Quantum Eigensolver (VQE) Algorithm 6. Chapter 6: Beyond Born-Oppenheimer 7. Chapter 7: Conclusion 8. Chapter 8: References
9. Chapter 9:Glossary
10. Other Books You May Enjoy Appendix A: Readying Mathematical Concepts 1. Appendix B: Leveraging Jupyter Notebooks on the Cloud 2. Appendix C: Trademarks

Chapter 4: Molecular Hamiltonians

"The best that most of us can hope to achieve in physics is simply to misunderstand at a deeper level."

– Wolfgang Pauli

Figure 4.1 – Wolfgang Pauli reaching for a deeper understanding of the antisymmetry related to fermionic spin [authors]

At the end of Wolfgang Pauli's 1946 Nobel lecture [Pauli] he states:

"I may express my critical opinion, that a correct theory should neither lead to infinite zero-point energies nor to infinite zero charges, that it should not use mathematical tricks to subtract infinities or singularities, nor should it invent a hypothetical world which is only a mathematical fiction before it is able to formulate the correct interpretation of the actual world of physics."

The concepts in this chapter have a mathematical formulation and do not have a physical or chemical reality. In other words, there are standard approximations used that allow the...

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