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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

4.2. Fock space

The electronic wave function includes the spatial position for each electron () conditioned on the nuclear positions () and the spin directional coordinates for each electron (). The electronic wave function must be antisymmetric with respect to the exchange of pair particle labels because these particles are fermions. Please recall that this is the Pauli exclusion principle introduced in Section 2.1.3, General formulation of the Pauli exclusion principle.

Now, let's consider two electrons and in states and where the corresponding electronic wave function () representing the states of the two-electron system is antisymmetric () with respect to the exchange of identical pair particles :

Since a one-body electronic wave function as presented in Section 2.1, Postulate 1 – Wave functions, is a product of spatial () and spin components (), there are two...

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