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Coupled-cluster theory in quantum chemistry
Rodney J. Bartlett,Monika Musiał +1 more
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In this article, the essential aspects of coupled-cluster theory are explained and illustrated with informative numerical results, showing that the theory offers the most accurate results among the practical ab initio electronic-structure theories applicable to moderate-sized molecules.Abstract:
Today, coupled-cluster theory offers the most accurate results among the practical ab initio electronic-structure theories applicable to moderate-sized molecules. Though it was originally proposed for problems in physics, it has seen its greatest development in chemistry, enabling an extensive range of applications to molecular structure, excited states, properties, and all kinds of spectroscopy. In this review, the essential aspects of the theory are explained and illustrated with informative numerical results.read more
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Exciting Determinants in Quantum Monte Carlo: Loading the Dice with Fast, Low-Memory Weights
Verena Neufeld,Alex J. W. Thom +1 more
TL;DR: A spawn-sampling algorithm that has low memory requirements (quadratic in basis set size) compared to the heat bath algorithm and only scales either independently of system size or linearly in the number of electrons (FCIQMC) that works especially well on localized orbitals.
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Many interacting fermions in a one-dimensional harmonic trap: a quantum-chemical treatment
Tomasz Grining,Michał Tomza,Michał Lesiuk,Michał Przybytek,Monika Musiał,Pietro Massignan,Maciej Lewenstein,Maciej Lewenstein,Robert Moszynski +8 more
TL;DR: In this article, the authors employed ab initio methods of quantum chemistry to investigate spin-1/2 fermions interacting via a two-body contact potential in a one-dimensional harmonic trap.
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A tractable and accurate electronic structure method for static correlations: The perfect hextuples model
John Parkhill,Martin Head-Gordon +1 more
TL;DR: The perfect hextuples (PH) model is introduced, which is an approximation to the VOO-CC method truncated at heXTuples containing all correlations between three electron pairs, and can faithfully model the static correlations of molecules with up to triple bonds in a size-consistent fashion.
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Symmetry exploitation in closed-shell coupled-cluster theory with spin-orbit coupling
TL;DR: In this paper, the authors exploit spatial symmetry in calculations of ground state energy and analytic first derivatives of closed-shell molecules based on their previously developed coupled-cluster (CC) approach with spin-orbit coupling.
References
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Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.
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Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
TL;DR: In this paper, a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness).
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A fifth-order perturbation comparison of electron correlation theories
TL;DR: In this paper, a new augmented version of coupled-cluster theory, denoted as CCSD(T), is proposed to remedy some of the deficiencies of previous augmented coupledcluster models.
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A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
TL;DR: The coupled cluster singles and doubles model (CCSD) as discussed by the authors is derived algebraically, presenting the full set of equations for a general reference function explicitly in spin-orbital form, and the computational implementation of the CCSD model, which involves cubic and quartic terms, is discussed and results are compared with full CI calculations for H2O and BeH2.