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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

2.4. Postulate 4 – Time-independent stationary states

A quantum state is a time-independent stationary state if all its observables are independent of time. These states are very important in quantum chemistry. The atomic orbital of an electron and the molecular orbital of an electron in a molecule are time-independent stationary states.

The time-independent Schrödinger equation can be written as follows, that is, static: where is the energy eigenvalue, and is the state vector of the quantum system not as a function of time.

This postulate implies that the wave function must be an eigenfunction for all measurements and corresponding operations that represent the energy. An eigenfunction is a function that remains unchanged when acted upon it by an operator or when a measurement is made.

We use this concept more in Chapter 4, Molecular Hamiltonians.

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Quantum Chemistry and Computing for the Curious
Published in: May 2022 Publisher: Packt ISBN-13: 9781803243900
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