Computational Quantum Chemistry

Computational Quantum Chemistry

Theory and Programming

1st Edition - February 1, 2023

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  • Author: Justin Turney
  • Paperback ISBN: 9780323905763

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Ab initio quantum chemistry is an important tool that is commonly applied to a variety of problems in chemistry and chemical physics, and understanding not just what modern computational quantum methods are, but how they are derived and then implemented into useable software programs, is a valuable skill. Computational Quantum Chemistry: Theory and Programming is a practical guide to this area, helping readers make the transition from being users of computational chemistry to developers of computational chemistry methods. After introducing the reader to quantum chemistry methods, it goes on to show how to derive working equations, and how to efficiently implement the obtained equations into a computer program. Computer code is included after each theoretical concept is introduced, showing the concept in practice. By the end of the book, the reader will have a working molecular integrals library and Hartree-Fock, configuration interaction, and coupled cluster theory codes. Drawing on the knowledge of its expert author, Computational Quantum Chemistry: Theory and Programming is a thorough guide to the derivation of common quantum chemical methods for all those who develop and use these important approaches in their work.

Key Features

  • Walks readers through the derivation of common quantum chemical methods with explanations of key techniques
  • Discusses how to convert derived equations into a programmable form and implement the equations in a computationally efficient manner
  • Reviews approaches form taking advantage of modern computer hardware for different computational quantum chemical applications


Graduate students and postdocs new to implementing and developing computational methods, though they are likely to have been users of computational chemistry programs before. Some advanced undergraduate students or summer undergraduate students beginning to apply computational methods

Table of Contents

  • 1. Environment
    2. Developing software
    3. Mathematical review
    4. Scientific Libraries
    5. Molecular Integrals
    6. Second Quantization
    7. Hartree-Fock Theory
    8. Common Features of Implementations
    9. Perturbation Theory
    10. Configuration Interaction Theory
    11. Coupled-Cluster Theory

Product details

  • No. of pages: 360
  • Language: English
  • Copyright: © Elsevier 2023
  • Published: February 1, 2023
  • Imprint: Elsevier
  • Paperback ISBN: 9780323905763

About the Author

Justin Turney

Justin Turney is associate director and senior research scientist at the Center for Computational Quantum Chemistry (CCQC) at the University of Georgia, USA. He received his Ph.D. in chemistry from the University of Georgia under the direction of Prof. Henry F. Schaefer. He was visiting scientist at Virginia Tech in 2010. At the CCQC, he is responsible for training graduate students in computational quantum chemistry including theory development, programming, and chemical applications. His research interests include high-accuracy computational reaction energetics, development of ab initio quantum mechanical methods, and efficient implementations of quantum chemistry models. He has contributed to several open-source software packages and is a core author of the Psi4 quantum chemistry package.

Affiliations and Expertise

Center for Computational Quantum Chemistry, University of Georgia, USA

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