#### 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
Preface
Chapter 1: Introducing Quantum Concepts
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Chapter 2: Postulates of Quantum Mechanics
Chapter 3: Quantum Circuit Model of Computation
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 B: Leveraging Jupyter Notebooks on the Cloud

# Notations used

We will be using the following notations wherever it is appropriate:

• , and so on – Lowercase Greek letters for scalars.
• , and so on – Lowercase Latin letters for column vectors in particle space. These vectors have n components denoted , and so on where k is an integer.
• , and so on – Uppercase Latin letters for matrices in particle space. These are n X n matrices.
• , and so on – The prime symbol (') and the letter stand for vector and matrix transpose.
• , and so on – The asterisk symbol (*) is used for vector and matrix complex conjugate.
• , , and so on – The dagger symbol, , is used for vector and matrix complex conjugate transpose.
• , and so on – A power to the negative one represents the inverse of a matrix.
• , and so on – The o-times symbol represents the Kronecker product or tensor product of matrices and/or vectors.
• , and so on. – The symbol represents the...