Journal ArticleDOI
Normal ordering and a Wick-like reduction theorem for fermions with respect to a multi-determinantal reference state
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In this article, the authors introduce the notion of normal ordering and Wick-like expansion of a product of fermionic creation/annihilation operators with respect to a multi-determinantal reference state ψ 0.About:
This article is published in Chemical Physics Letters.The article was published on 1997-08-15. It has received 118 citations till now. The article focuses on the topics: Wick's theorem & Operator theory.read more
Citations
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Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
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Multireference nature of chemistry: the coupled-cluster view.
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A size-consistent state-specific multireference coupled cluster theory: Formal developments and molecular applications
TL;DR: This paper presents a comprehensive account of a manifestly size-consistent coupled cluster formalism for a specific state based on a reference function composed of determinants spanning a complete active space (CAS).
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Status and future of nuclear matrix elements for neutrinoless double-beta decay: a review.
TL;DR: The nuclear matrix elements that govern the rate of neutrinoless double beta decay must be accurately calculated if experiments are to reach their full potential as mentioned in this paper, which has been a long-studied problem.
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Multireference Approaches for Excited States of Molecules.
Hans Lischka,Hans Lischka,Hans Lischka,Dana Nachtigallová,Adelia J. A. Aquino,Adelia J. A. Aquino,Adelia J. A. Aquino,Péter G. Szalay,Felix Plasser,Felix Plasser,Francisco B. C. Machado,Mario Barbatti +11 more
TL;DR: The purpose of this review is to provide an overview of the most important facts about the different theoretical approaches available and to present by means of a collection of characteristic examples useful information, which can guide the reader in performing their own applications.
References
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Second-order perturbation theory with a complete active space self-consistent field reference function.
TL;DR: In this paper, the Fock-type one-electron operator was extended by allowing the zeroth-order Hamiltonian to have nonzero elements also in nondiagonal matrix blocks.
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Second-order perturbation theory with a CASSCF reference function
TL;DR: In this article, the second-order perturbation theory based on a CASSCF reference state is derived and implemented, where the first-order wave function includes the full space of interacting states and the zeroth-order Hamiltonian reduces to the MOller-Plesset Hamiltonian for a closed shell reference state.
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Generalized cumulant expansion method
TL;DR: The notion of cumulants and cumulant functions was introduced in this paper, where a moment generating function of a set of stochastic variables defines the cumulus or the semi-invariants and the cumULant function, and the definition of average may be greatly generalized as far as the condition of the average of unity is unity.
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Multireference Møller-Plesset method
TL;DR: In this paper, a multireference Moller-Plesset method is derived for 2-configuration MCSCF wavefunctions in which only two electrons are correlated, and potential curves for H 2, HF and F 2 molecules agree well with the full or near-full CI results.
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Third-order multireference perturbation theory The CASPT3 method
TL;DR: In this article, Rayleigh-Schrodinger perturbation theory is applied to compute second and third-order correlation energies using complete active space self-consistent field (CASSCF) zeroth-order wavefunctions.