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This is the code repository for Quantum Chemistry and Computing for the Curious, published by Packt.
Illustrated with Python and Qiskit® code
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.
This book covers the following exciting features:
- 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 open-source chemistry software packages such as Qiskit®
- Execute state-of-the-art-chemistry calculations and simulations
- Run companion Jupyter notebooks on the cloud with just a web browser
- Explain standard approximations in chemical simulations
If you feel this book is for you, get your copy today!
All of the code is organized into folders. For example, Chapter02.
The code will look like the following:
q = QuantumRegister(2)
qc = QuantumCircuit(q)
qc.h(q[0])
qc.cx(q[0], q[1])
qc.draw(output='mpl'
Following is what you need for this book: 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
With the following software and hardware list you can run all code files present in the book (Chapter 1-9).
| Chapter | Software required | OS required |
|---|---|---|
| 1-9 | Latest browser | Windows, Mac OS X, and Linux (Any) |
Keeper L. Sharkey , PhD is the Founder and CEO of ODE, L3C. She obtained her PhD in Chemical Physics from the University of Arizona as a National Science Foundation graduate research fellow in 2015. She has published over 30 manuscripts in top peer-reviewed journals regarding non-Born-Oppenheimer quantum mechanical finite-nuclear mass variational algorithms and has been cited over 300 times.
Alain Chancé is the CEO of Quantalain SASU and is Advisor ODE, L3C. He is a Qiskit Advocate, an IBM Certified Associate Developer - Quantum Computation using Qiskit® v0.2X, and he has over 30 years of experience in major enterprise transformation projects. He has a diploma Ingénieur civil des Mines from Mines Saint-Étienne (1981).