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Second Quantized Approach to Quantum Chemistry

An Elementary Introduction

  • Textbook
  • © 1989

Overview

Authors:
  1. Péter R. Surján

    1. Research Centre, Chinoin Pharmaceutical and Chemical Works Ltd., Budapest, Hungary

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Table of contents (19 chapters)

  1. Front Matter

    Pages I-XIII
    Download chapter PDF

  2. Introduction

    • Péter R. Surján
    Pages 1-5

  3. The Concept of Creation and Annihilation Operators

    • Péter R. Surján
    Pages 6-17

  4. Particle Number Operators

    • Péter R. Surján
    Pages 18-21

  5. Second Quantized Representation of Quantum-Mechanical Operators

    • Péter R. Surján
    Pages 22-32

  6. Evaluation of Matrix Elements

    • Péter R. Surján
    Pages 33-39

  7. Advantages of Second Quantization—Illustrative Examples

    • Péter R. Surján
    Pages 40-45

  8. Density Matrices

    • Péter R. Surján
    Pages 46-52

  9. Connection to “Bra and Ket” Formalism

    • Péter R. Surján
    Pages 53-58

  10. Using Spatial Orbitals

    • Péter R. Surján
    Pages 59-65

  11. Some Model Hamiltonians in Second Quantized Form

    • Péter R. Surján
    Pages 66-86

  12. The Brillouin Theorem

    • Péter R. Surján
    Pages 87-92

  13. Many-Body Perturbation Theory

    • Péter R. Surján
    Pages 93-102

  14. Second Quantization for Nonorthogonal Orbitals

    • Péter R. Surján
    Pages 103-113

  15. Second Quantization and the Hellmann-Feynman Theorem

    • Péter R. Surján
    Pages 114-120

  16. Intermolecular Interactions

    • Péter R. Surján
    Pages 121-136

  17. Quasiparticle Transformations

    • Péter R. Surján
    Pages 137-152

  18. Miscallenous Topics Related to Second Quantization

    • Péter R. Surján
    Pages 153-162

  19. Problem Solutions

    • Péter R. Surján
    Pages 163-174

  20. References

    • Péter R. Surján
    Pages 175-179
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Keywords

About this book

The aim of this book is to give a simple, short, and elementary introduction to the second quantized formalism as applied to a many-electron system. It is intended for those, mainly chemists, who are familiar with traditional quantum chemistry but have not yet become acquainted with second quantization. The treatment is, in part, based on a series of seminars held by the author on the subject. It has been realized that many quantum chemists either interested in theory or in applications, being educated as chemi~ts and not as physicists, have never devoted themselves to taking a course on the second quantized approach. Most available textbooks on this topic are not very easy to follow for those who are not trained in theory, or they are not detailed enough to offer a comprehensive treatment. At the same time there are several papers in quantum chemical literature which take advantage of using second quantization, and it would be worthwhile if those papers were accessible for a wider reading public. For this reason, it is intended in this survey to review the basic formalism of second quantization, and to treat some selected chapters of quantum chemistry in this language. Most derivations will be carried out in a detailed manner, so the reader need not accept gaps to understand the result.

Authors and Affiliations

  • Research Centre, Chinoin Pharmaceutical and Chemical Works Ltd., Budapest, Hungary

    Péter R. Surján

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