Book description
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 opensource 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 nextgeneration accuracy by going further than the standard approximations such as beyond BornOppenheimer 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 newage business needs that specifically hinge on quantum chemistry
What you will learn
 Understand mathematical properties of the building blocks of matter
 Run through the principles of quantum mechanics with illustrations
 Design quantum gate circuit computations
 Program in opensource chemistry software packages such as Qiskit®
 Execute stateoftheartchemistry calculations and simulations
 Run companion Jupyter notebooks on the cloud with just a web browser
 Explain standard approximations in chemical simulations
Who this book is for
Professionals interested in chemistry and computer science at the early stages of learning, or interested in a career of quantum computational chemistry and quantum computing, including advanced high school and college students. Helpful to have high school level chemistry, mathematics (algebra), and programming. An introductory level of understanding Python is sufficient to read the code presented to illustrate quantum chemistry and computing
Publisher resources
Table of contents
 Quantum Chemistry and Computing for the Curious
 Foreword
 Contributors
 About the authors
 Acknowledgments
 About the reviewer
 Preface

Chapter 1: Introducing Quantum Concepts
 Technical requirements
 1.1. Understanding the history of quantum chemistry and mechanics
 1.2. Particles and matter
 1.3. Quantum numbers and quantization of matter

1.4. Light and energy
 Planck constant and relation
 The de Broglie wavelength
 Heisenberg uncertainty principle
 Energy levels of atoms and molecules
 Hydrogen spectrum
 Rydberg constant and formula
 Electron configuration
 Schrödinger's equation
 Probability density plots of the wave functions of the electron in a hydrogen atom
 1.5. A brief history of quantum computation
 1.6. Complexity theory insights
 Summary
 Questions
 References
 Chapter 2: Postulates of Quantum Mechanics

Chapter 3: Quantum Circuit Model of Computation
 Technical requirements
 3.1. Qubits, entanglement, Bloch sphere, Pauli matrices
 3.2. Quantum gates
 3.3. Computationdriven interference

3.4. Preparing a permutation symmetric or antisymmetric state
 3.4.1. Creating random states
 3.4.2. Creating a quantum circuit and initializing qubits
 3.4.3. Creating a circuit that swaps two qubits with a controlled swap gate
 3.4.4. Post selecting the control qubit until the desired state is obtained
 3.4.5. Examples of final symmetrized and antisymmetrized states
 References

Chapter 4: Molecular Hamiltonians
 Technical requirements
 4.1. BornOppenheimer approximation
 4.2. Fock space
 4.3. Fermionic creation and annihilation operators
 4.4. Molecular Hamiltonian in the HartreeFock orbitals basis
 4.5. Basis sets
 4.6. Constructing a fermionic Hamiltonian with Qiskit Nature
 4.7. Fermion to qubit mappings
 4.8. Constructing a qubit Hamiltonian operator with Qiskit Nature
 Summary
 Questions
 References
 Chapter 5: Variational Quantum Eigensolver (VQE) Algorithm
 Chapter 6: Beyond BornOppenheimer
 Chapter 7: Conclusion
 Chapter 8: References
 Chapter 9:Glossary

Appendix A: Readying Mathematical Concepts
 Technical requirements
 Notations used

Mathematical definitions
 Pauli exclusion principle (PEP) #
 Angular momentum quantum number #
 Occupation number operator #
 Quantum Phase Estimation (QPE) #
 Complex numbers
 Vector space
 Linear operators
 Matrices
 Eigenvalues and eigenvectors
 Vector and matrix transpose, conjugate, and conjugate transpose
 Dirac's notation #
 Inner product of two vectors
 Norm of a vector
 Hilbert space
 Matrix multiplication with a vector
 Matrix addition
 Matrix multiplication
 Matrix inverse
 Tensor product
 Kronecker product or tensor product of matrices or vectors
 Kronecker sum
 Outer product
 Hermitian operator
 Unitary operator
 Density matrix #
 Pauli matrices
 Anticommutator #
 Anticommutation #
 Commutator
 Total wave function #
 References
 Appendix B: Leveraging Jupyter Notebooks on the Cloud
 Appendix C: Trademarks
 Other Books You May Enjoy
Product information
 Title: Quantum Chemistry and Computing for the Curious
 Author(s):
 Release date: May 2022
 Publisher(s): Packt Publishing
 ISBN: 9781803243900
You might also like
video
Complete Git Guide: Understand and Master Git and GitHub
Complete with practical activities, this comprehensive Git and GitHub guide will help you understand how Git …
audiobook
Brainhacker
If you feel like your brain is "glitching," or working against you, know that you're not …
video
Make Apps with ChatGPT and Generative AI
ChatGPT is a language generation model developed by OpenAI. Its newest form, Davinci, is behind the …
video
The Complete Practical Docker Guide
Docker is a software framework for building, running, and managing containers on servers and the cloud. …