Masson Rodolphe Sep 07, 2022

I would like to drive your attention to this crucial book for our future. It deals with two important fields that, combined together, will really make the difference in a near future: in the climate change mitigation area for example, we might very soon discover new metal oxide frameworks to capture CO2 directly from the air.Keeper's and Alain's book is crucial because it combines quantum computing & quantum chemistry. It literally allows experts to cross domains and learn how to apply quantum computing to quantum chemistry.Quantum computing experts will learn what molecular hamiltonians are and how to apply them in quantum calculations, quantum chemists will learn what algorithms are relevant for chemistry like for example the very promising family of variational quantum eigensolvers.

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Tiny Jun 08, 2022

Quantum computing and the mechanics underlying those concepts is one of my favorite side interests. I love learning about fantastic natural possibilities and Quantum Chemistry and Computing for the Curious is a great option for that. Don’t let the math intimidate your pursuit, if you need to brush up, the Appendix will take care bringing you up to speed. The book covers everything from history to the underlying concepts and structures. From the coding perspective, the text provides extensive Python code, a Jupyter Notebook, and links to the Qiskit libraries required to easily apply advanced functions. Finally, the last couple of chapters applies those concepts to improving materials research, bringing the theoretical into the physical world.Chapter 1 grounds you in the history, understanding all those who have contributed to building quantum mechanics. The most important part here is learning what builds a quantum number through the principal, angular, momentum, and spin properties. Next would be understanding the bra-ket notation which appears in most quantum calculations. Chapter 2 expands these basics by ensuring the reader understands basic properties tied to quantum mechanics.The next three chapters are the meat of the book, from building a quantum circuit, to using those applications to compute energy states and location for particles. Learning how to compute where those particles are plays a key role in chemical applications to determine exactly how specific atoms, as configured in the molecule, will interact with other features. Each section starts with the math and then works through the coding solution to help build your own applications. In each case, the models are demonstrated for a hydrogen atom and a lithium hydride molecule. These real-world applications bring the theoretical perspective needed to understand the subject.The final content chapter expands from those basic concepts to their application in material chemistry. The sample in this chapter shows how the numbers can be used to calculate a protein reaction to the HIV virus. Content looks at calculations from the beyond the Born-Oppenheimer perspective which enables the change from a continuous projection of probability to the discrete units needed for physical applications. Also referenced is the MIT library with fermion state pairs, providing details on discrete items, and a foundation for the future. The authors clearly know where quantum computing will help chemical research, and chart a specific path to reach those goals.Overall, this was a great book. I love learning about quantum, and although some of the topics were a refresher, the application was outstanding. The topics build in an easy-to-follow fashion and the appendix helped with missing math concepts. The python code and qiskit libraries were excellent in finding the right shortcuts to implement skills. The authors mentioned they have another book forthcoming and I eagerly await the next volume to continue my learning.

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Tony Holdroyd Aug 11, 2022

This book begins with a comprehensive and detailed exposition of quantum physics before moving on to a similarly authorative account of the postulates of quantum mechanics.Following this is a study of the qubit, gate and circuit and gate system of quantum programming with many and varied applications of the same. This is followed by another very detailed exposition of quantum computing applied to aspects of chemistry including molecular hamiltonians, the VQE algorithm (Variational Quantum Eigensolver) as applied to chemical calculations and a last involved secion taking readers beyond born-Oppenheimer v molecular calculations.To make the most of this book one needs to have a comprehensive knowledge of mathematical notations and usage, most likely acquired during graduate studies and a similar high knowledge of theoretical chemistry.For readers with the necessary background and some considerable stamina this book will prove to be a thorough rewarding and journey into the applications of quantum programming to mathematical chemistry

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Ordmoj Jul 29, 2022

This is the book I have wanted since I started dabbling with quantum computing. Solving chemistry problems is one of the more promising fields for which we quantum computers might prove extremely useful. But the knowledge barrier to understanding how this might be achieved is pretty high. The authors Keeper Sharkey and Alain Chancé aim to help you scale the barrier.I like the authors’ approach of using Python to guide you through the initial stages of Quantum Concepts and Postulates of Quantum Mechanics. Even if you have not recently taken a cource in quantum mechanics, you can use these sections to get acquainted with the ideas. And Python lets you nimbly follow along.And for the reader that is not familiar with quantum computing, the included overview chapter is excellent.With the core basics in place, the authors spend a lot of time on Molecular Hamiltonians, also a concept that takes a little to grasp, but is core to quantum chemistry.Finally, we are treated to the core of the subject, understanding and running the Variational Quantum Eigensolver Algorithm. This neatly brings the pieces together, and opens the window to quantum computers likely will change the face of chemistry simulations.I have happily used this book as a reference during the Qiskit Global Summer School, which this year focused on Quantum Simulations. Being able to dig deeper into some of the concepts presented in the course by easy page turning in a physical book was a huge clarifier and time saver.All in all a very pleasant experience, and got me out of my Qiskit comfort zone and into some further expansions of Python.

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David O. Jun 23, 2022

This is an excellent pedagogical introduction to the both quantum chemistry and quantumcomputing. It would serve as a perfect starting point for anybody interested in learning theskills required to begin doing practical applications of quantum computing to quantumchemistry, whether as a textbook for an academic course, or for researchers doingindependent study. The level of background knowledge is exactly appropriate for physicalscientists who are not yet specialists in this field but may wish to become so. Targeting anadvanced undergraduate to beginning graduate level in chemistry or physics, Sharkey andChancé have managed to strike a near perfect balance between presenting a clear theoreticalexplication of the underlying quantum mechanics and quantum chemistry, and providinghands-on worked examples of the quantum computations using Python and Qiskit code. Allsteps necessary to install and run the required (open source) software is shown explicitly, aswell as several example calculations which may be executed by the user to illustrate theconcepts. The theory is presented clearly and succinctly, and clear examples are provided toillustrate all the concepts. At this stage in the young history of quantum computing, it is noteasy to find so clear an introduction to the concept for those not already experts. - Michael Rogers, Ph.D.

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Quantum Chemistry and Computing for the Curious: Illustrated with Python and Qiskit® code

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