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

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Spis treści

Quantum Chemistry and Computing for the Curious. Illustrated with Python and Qiskit® code eBook -- spis treÅ›ci

• 1. Introduction
• 2. Postulates of quantum mechanics
• 3. Quantum circuit model of computation
• 4. Molecular Hamiltonians
• 5. Variational Quantum Eigensolver (VQE) algorithm
• 6. Beyond Born-Oppenheimer
• 7. Conclusion
• 8. References
• 9. Glossary