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Cited by 2,594Advanced Chemical Physics StudiesAdvanced Physical and Chemical Molecular InteractionsAtomic and Molecular Physics

Molecular Electronic‐Structure Theory

Helgaker, Trygve, Jørgensen, Poul, Olsen, Jeppe·2000·Wiley eBooks
DOI 10.1002/9781119019572
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Abstract

Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurational self-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurational states * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.

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Each is checked against this paper’s own text: does it say what the citing paper says it does?

  • Exact diagonalization methods provide the exact wave function and energy within a certain basis set (the FCI answer).

    “The exact diagonalization (ED) methods 79,92,93 provide the exact answer for the wave function and energy within a certain basis set (i.e. the Full Configuration Interaction (FCI) answer).”

    From Quantum Chemistry in the Age of Quantum Computing (2019) · cites this paper as [92]

  • The full configuration interaction (FCI) approach gives the most accurate wavefunctions within the chosen basis set of single-electron states.

    “This is the so called ‘full configuration interaction’ (FCI) approach [93], which gives the most accurate wavefunctions within the chosen basis set of single-electron states.”

    From Quantum computing algorithms: getting closer to critical problems in computational biology (2022) · cites this paper as [93]

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Authors
Helgaker, T., Jørgensen, P., & Olsen, J.
ORCID
Venue
Wiley eBooks
Publisher
Wiley
Published
2000-08-11
DOI
10.1002/9781119019572
OpenAlex
W2499071604
Cited by
2,594
References
0
Citations by year
2026: 69 · 2025: 143 · 2024: 136 · 2023: 165 · 2022: 104 · 2021: 122 · 2020: 159 · 2019: 129 · 2018: 121 · 2017: 118 · 2016: 142 · 2015: 133 · 2014: 115 · 2013: 118 · 2012: 97
FWCI
9.35
Type
book
Language
en
Open access
closed
Licence
doi.wiley.com/10.1002/tdm_license_1.1 (tdm)
Locations
  • Wiley eBooks (publishedVersion)
  • CERN Document Server (European Organization for Nuclear Research) (submittedVersion)
Topics
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
  • Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Atomic and Molecular Physics
Keywords
ab initio quantum chemistry, second quantization, Gaussian basis sets, Hartree-Fock theory, configuration interaction, coupled-cluster theory, excited states, perturbation theory, linear-scaling methods, fast multipole method, explicitly correlated wave functions, basis set convergence, atomization energies, heat of reaction

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