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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
Concepts
Authors (3):
Alex Khan Alex Khan
Profile icon Alex Khan
LinkedIn
Alex Khan is an advisor, entrepreneur, and educator in quantum computing. He is CEO of ZebraKet, a Canadian startup in supply chain optimization using quantum methods. He has had roles at Chicago Quantum, where he co-authored papers on portfolio optimization using D-Wave, Harrisburg University where he taught quantum computing, and at QuantFi. He continues to be an advisor at QuSecure. Alex is an experienced Health IT executive. He is an engineering/physics dual major and received his BSME from Purdue University, MSME from KSU, MBA with Health Sector Management from Duke University, and a certificate in quantum computing from MITxPro. He has been recognized by The Quantum Daily as one of the 126 advisors shaping the Quantum Computing Industry.
See other products by Alex Khan
Keeper L. Sharkey Keeper L. Sharkey
Profile icon Keeper L. Sharkey
LinkedIn
Keeper L. Sharkey, PhD is the founder and CEO of ODE, L3C, a social enterprise that serves through Quantum Science, Technology and Research, qSTAR. She is Chair of Quantum Applied Chemistry at Quantum Security Alliance. She obtained a PhD in Chemical Physics from the University of Arizona as a US National Science Foundation graduate research fellow, May 2015, and a Bachelor's of Science in both Mathematics and Chemistry, May 2010. She remains a Designated Scientific Research Campus Colleague at the University of Arizona. She published over 30 manuscripts in top peer-reviewed journals regarding non-Born-Oppenheimer quantum mechanical finite-nuclear mass variational algorithms and has been cited over 400 times; H-index and i10-index of 10
See other products by Keeper L. Sharkey
Alain Chancé Alain Chancé
Profile icon Alain Chancé
LinkedIn
Alain Chancé is Business advisor ODE, L3C and founder & CEO Quantalain SASU, a management consulting startup. He has over 30 years of experience in major enterprise transformation projects with a focus on data management and governance gained in major management consulting firms. He has a diploma ingénieur civil des Mines from École des Mines de Saint-Étienne (1981). Alain is co-speaker with Dr. Keeper Sharkey of the event: Next-Generation accuracy for quantum computational chemistry: introducing QLEAN™, Quantum Business Europe 2022. Alain is a Qiskit® Advocate and is an IBM Certified Associate Developer - Quantum Computation using Qiskit® v0.2X since 2021. He has completed a number of hackathons pertaining to quantum computing since 2018.
See other products by Alain Chancé
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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

Questions

Please test your understanding of the concepts presented in this chapter with the corresponding Google Colab notebook.

  1. What quantum numbers do the total wave function depend on?
  2. What is the CG coefficient if we couple together and and , to , ?
  3. What happens to the total wave function upon the application of an antisymmetric operation?
  4. For a pure fermionic state, is the Young frame horizontal or vertical?
  5. What is the position operator for the -direction?
  6. What is the sum of potential and kinetic energy?
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Quantum Chemistry and Computing for the Curious
Published in: May 2022 Publisher: Packt ISBN-13: 9781803243900
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Authors (3)

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Profile icon Alex Khan
LinkedIn
Alex Khan is an advisor, entrepreneur, and educator in quantum computing. He is CEO of ZebraKet, a Canadian startup in supply chain optimization using quantum methods. He has had roles at Chicago Quantum, where he co-authored papers on portfolio optimization using D-Wave, Harrisburg University where he taught quantum computing, and at QuantFi. He continues to be an advisor at QuSecure. Alex is an experienced Health IT executive. He is an engineering/physics dual major and received his BSME from Purdue University, MSME from KSU, MBA with Health Sector Management from Duke University, and a certificate in quantum computing from MITxPro. He has been recognized by The Quantum Daily as one of the 126 advisors shaping the Quantum Computing Industry.
Read more
See other products by Alex Khan
Profile icon Keeper L. Sharkey
LinkedIn
Keeper L. Sharkey, PhD is the founder and CEO of ODE, L3C, a social enterprise that serves through Quantum Science, Technology and Research, qSTAR. She is Chair of Quantum Applied Chemistry at Quantum Security Alliance. She obtained a PhD in Chemical Physics from the University of Arizona as a US National Science Foundation graduate research fellow, May 2015, and a Bachelor's of Science in both Mathematics and Chemistry, May 2010. She remains a Designated Scientific Research Campus Colleague at the University of Arizona. She published over 30 manuscripts in top peer-reviewed journals regarding non-Born-Oppenheimer quantum mechanical finite-nuclear mass variational algorithms and has been cited over 400 times; H-index and i10-index of 10
Read more
See other products by Keeper L. Sharkey
Profile icon Alain Chancé
LinkedIn
Alain Chancé is Business advisor ODE, L3C and founder & CEO Quantalain SASU, a management consulting startup. He has over 30 years of experience in major enterprise transformation projects with a focus on data management and governance gained in major management consulting firms. He has a diploma ingénieur civil des Mines from École des Mines de Saint-Étienne (1981). Alain is co-speaker with Dr. Keeper Sharkey of the event: Next-Generation accuracy for quantum computational chemistry: introducing QLEAN™, Quantum Business Europe 2022. Alain is a Qiskit® Advocate and is an IBM Certified Associate Developer - Quantum Computation using Qiskit® v0.2X since 2021. He has completed a number of hackathons pertaining to quantum computing since 2018.
Read more
See other products by Alain Chancé
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