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Quantum Chemistry and Computing for the Curious
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Quantum Chemistry and Computing for the Curious
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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)
Preface
Chapter 1: Introducing Quantum Concepts
Free Chapter
Chapter 2: Postulates of Quantum Mechanics
Chapter 3: Quantum Circuit Model of Computation
Chapter 4: Molecular Hamiltonians
Chapter 5: Variational Quantum Eigensolver (VQE) Algorithm
Chapter 6: Beyond Born-Oppenheimer
Chapter 7: Conclusion
Chapter 8: References
Chapter 9:Glossary
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Appendix A: Readying Mathematical Concepts
Appendix B: Leveraging Jupyter Notebooks on the Cloud
Appendix C: Trademarks
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