Quantum Chemistry and Computing for the Curious
Packt Publishing Limited (Verlag)
978-1-80324-390-0 (ISBN)
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 open-source 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 DescriptionExplore 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
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 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
Who this book is forProfessionals 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
Keeper L. Sharkey, PhD is the founder and CEO of ODE, L3C, a social enterprise that serves through Quantum Science, Technology and Research, qSTAR. She is Chair of Quantum Applied Chemistry at Quantum Security Alliance. She obtained a PhD in Chemical Physics from the University of Arizona as a US National Science Foundation graduate research fellow, May 2015, and a Bachelor's of Science in both Mathematics and Chemistry, May 2010. She remains a Designated Scientific Research Campus Colleague at the University of Arizona. She 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 400 times; H-index and i10-index of 10 Alain Chance is Business advisor ODE, L3C and founder & CEO Quantalain SASU, a management consulting startup. He has over 30 years of experience in major enterprise transformation projects with a focus on data management and governance gained in major management consulting firms. He has a diploma ingenieur civil des Mines from Ecole des Mines de Saint-Etienne (1981). Alain is co-speaker with Dr. Keeper Sharkey of the event: Next-Generation accuracy for quantum computational chemistry: introducing QLEAN™, Quantum Business Europe 2022. Alain is a Qiskit® Advocate and is an IBM Certified Associate Developer - Quantum Computation using Qiskit® v0.2X since 2021. He has completed a number of hackathons pertaining to quantum computing since 2018. Alex is a quantum computing instructor at Harrisburg University. He has conducted research in financial portfolio optimization, using annealing and gate quantum computing leading to a stock picking service and cited papers as Chief Product Officer at Chicago Quantum. He manages the quantum penetration testing at QuSecure. He has been consulting on VR game environment optimization using D-Wave. He advised on fixed asset optimization using linear programming and quantum computing at Quantum Thought. He was also a researcher and advisor on a COVID optimization project using D-Wave annealing quantum computer. He is a former health IT executive and holds a BSME from Purdue, MSME from KSU, MBA from Duke and Quantum Computing certificate from MIT|xPro.
Table of Contents
Introduction
Postulates of quantum mechanics
Quantum circuit model of computation
Molecular Hamiltonians
Variational Quantum Eigensolver (VQE) algorithm
Beyond Born-Oppenheimer
Conclusion
References
Glossary
| Erscheinungsdatum | 23.05.2022 |
|---|---|
| Verlagsort | Birmingham |
| Sprache | englisch |
| Maße | 75 x 93 mm |
| Themenwelt | Informatik ► Datenbanken ► Data Warehouse / Data Mining |
| Informatik ► Netzwerke ► Sicherheit / Firewall | |
| Informatik ► Office Programme ► Outlook | |
| Mathematik / Informatik ► Informatik ► Programmiersprachen / -werkzeuge | |
| Mathematik / Informatik ► Informatik ► Theorie / Studium | |
| Naturwissenschaften ► Chemie ► Physikalische Chemie | |
| ISBN-10 | 1-80324-390-2 / 1803243902 |
| ISBN-13 | 978-1-80324-390-0 / 9781803243900 |
| Zustand | Neuware |
| Haben Sie eine Frage zum Produkt? |
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