Book Image

Quantum Chemistry and Computing for the Curious

By : Alex Khan, Keeper L. Sharkey, Alain Chancé
Book Image

Quantum Chemistry and Computing for the Curious

By: Alex Khan, Keeper L. Sharkey, Alain Chancé

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)
Chapter 8: References
Chapter 9:Glossary
Appendix B: Leveraging Jupyter Notebooks on the Cloud
Appendix C: Trademarks


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

  1. Which of the following terms is neglected in the BO approximation?
    1. Electronic kinetic energy operator.
    2. Nuclear kinetic energy operator.
    3. Potential energy between the electrons and nuclei. It is the sum of all electron-nucleus Coulomb interactions.
    4. Potential energy operator arising from electron-electron Coulomb repulsions.
    5. Potential nuclear-nuclear repulsion energy operator, the sum of all nucleus-nucleus Coulomb repulsions.
  2. The Slater determinant wave function is antisymmetric with respect to:
    1. The exchange of two electrons (permutation of two rows)
    2. The exchange of two spin orbitals (permutation of two columns)
    3. Both of the above
  3. Name three fermion to qubit transformations currently supported by Qiskit Nature.
  4. Name two fermion to qubit transformations that simulate a system of electrons with the same number of qubits as electrons.
  5. For which...