Quantum Chemistry and Computing for the Curious: Illustrated with Python and Qiskit(R) code

Sharkey, Keeper L., Chancé, Alain

Quantum Chemistry and Computing for the Curious: Illustrated with Python and Qiskit(R) code

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商品描述

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 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 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

商品描述(中文翻譯)

關鍵特點

- 在化學應用和計算中，處於追求更高準確度的最前沿
- 熟悉一些開源的量子化學套件，以便進行自己的實驗
- 通過使用量子力學的公設，增進對計算化學問題的認識

書籍描述

以現代的方式探索量子化學概念和量子力學的公設，旨在了解化學與計算如何交織在一起。在這個過程中，您將把這些概念與量子信息理論和計算聯繫起來。我們建立了一個計算工具的框架，帶您通過傳統的計算方法，直達令人興奮的機會的最前沿。這些機會將依賴於通過超越標準近似（例如超越Born-Oppenheimer計算）來實現下一代的準確性。

發現如何利用量子化學和計算成為克服更廣泛化學產業重大挑戰的關鍵推動力。您將學到的技能可以用來解決特定依賴於量子化學的新時代商業需求。

您將學到的內容

- 理解物質基本組成部分的數學特性
- 通過插圖了解量子力學的原則
- 設計量子閘電路計算
- 在開源化學軟體包中編程，例如Qiskit®
- 執行最先進的化學計算和模擬
- 僅使用網頁瀏覽器在雲端運行伴隨的Jupyter筆記本
- 解釋化學模擬中的標準近似

本書適合誰

對化學和計算機科學感興趣的專業人士，尤其是在學習的早期階段，或對量子計算化學和量子計算的職業感興趣的高年級高中生和大學生。具備高中水平的化學、數學（代數）和編程知識會有所幫助。對Python的初步理解足以閱讀用於說明量子化學和計算的代碼。

作者簡介

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 Chancé 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 ingénieur civil des Mines from École des Mines de Saint-Étienne (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.

作者簡介(中文翻譯)

Keeper L. Sharkey, PhD 是 ODE, L3C 的創辦人兼執行長，這是一家透過量子科學、技術和研究（qSTAR）提供服務的社會企業。她是量子安全聯盟的量子應用化學主席。她於2015年5月獲得亞利桑那大學化學物理博士學位，並曾是美國國家科學基金會的研究生獎學金獲得者，此外，她於2010年5月獲得數學和化學的理學士學位。她仍然是亞利桑那大學指定的科學研究校園同事。她在頂尖的同行評審期刊上發表了超過30篇有關非博恩-奧本海默量子力學有限核質量變分算法的手稿，並被引用超過400次；她的H指數和i10指數為10。

Alain Chancé 是 ODE, L3C 的商業顧問，也是 Quantalain SASU 的創辦人兼執行長，這是一家管理諮詢初創公司。他在主要企業轉型項目方面擁有超過30年的經驗，專注於數據管理和治理，這些經驗來自於主要的管理諮詢公司。他擁有聖艾蒂安礦業學院的土木工程師文憑（1981年）。

Alain 與 Dr. Keeper Sharkey 共同擔任活動的演講者：下一代量子計算化學的準確性：介紹 QLEAN™，量子商業歐洲 2022。

Alain 是 Qiskit® 的倡導者，自2021年以來，他是 IBM 認證的量子計算助理開發者，使用 Qiskit® v0.2X。他自2018年以來參加了多個與量子計算相關的黑客松活動。

目錄大綱

Table of Contents

  1. Introduction
  2. Postulates of quantum mechanics
  3. Quantum circuit model of computation
  4. Molecular Hamiltonians
  5. Variational Quantum Eigensolver (VQE) algorithm
  6. Beyond Born-Oppenheimer
  7. Conclusion
  8. References
  9. Glossary

目錄大綱(中文翻譯)

目錄

1. 引言
2. 量子力學的公設
3. 量子電路計算模型
4. 分子哈密頓量
5. 變分量子特徵求解器 (VQE) 演算法
6. 超越波恩-奧本海默
7. 結論
8. 參考文獻
9. 詞彙表

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