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Acquire knowledge of quantum chemistry concepts, the postulates of quantum mechanics, and the foundations of quantum computing, and execute illustrations made with Python code, Qiskit, and open-source quantum chemistry packages
Key Features
Be at the forefront of a quest for increased accuracy in chemistry applications and computing
Get familiar with some open source quantum chemistry packages to run your own experiments
Develop awareness of computational chemistry problems by using postulates of quantum mechanics
Book Description
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.
Preface
Introducing Quantum Concepts
Postulates of Quantum Mechanics
Quantum Circuit Model of Computation
Molecular Hamiltonians
Variational Quantum Eigensolver (VQE) Algorithm
Beyond Born-Oppenheimer
Conclusion
References
Glossary
Appendix A. Readying Mathematical Concepts
Appendix B. Leveraging Jupyter Notebooks on the Cloud
Appendix C. Trademarks