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

References

[ASE_0] Atomic Simulation Environment (ASE), https://wiki.fysik.dtu.dk/ase/index.html

[NumPy] NumPy: the absolute basics for beginners, https://numpy.org/doc/stable/user/absolute_beginners.html

[Psi4_0] Psi4 manual master index, https://psicode.org/psi4manual/master/index.html

[PyQMC] PyQMC, a python module that implements real-space quantum Monte Carlo techniques, https://github.com/WagnerGroup/pyqmc

[PySCF] The Python-based Simulations of Chemistry Framework (PySCF), https://pyscf.org/

[Qiskit] Qiskit, https://qiskit.org/

[Qiskit_Nat_0] Qiskit_Nature, https://github.com/Qiskit/qiskit-nature/blob/main/README.md

[Qiskit_Nature] Introducing Qiskit Nature, Qiskit, Medium, April 6, 2021, https://medium.com/qiskit/introducing-qiskit-nature-cb9e588bb004

[QuTiP] QuTiP, Plotting on the Bloch Sphere, https://qutip.org/docs/latest/guide/guide-bloch.html

[Simpy] SimPy Discrete event simulation for Python, https://simpy.readthedocs.io/en/latest