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The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
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This article is published in Journal of Computational Physics.The article was published on 1975-01-01. It has received 2265 citations till now. The article focuses on the topics: Eigenvalue perturbation & Eigenvalues and eigenvectors of the second derivative.read more
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Potential energy surface and bound states of the NH3–Ar and ND3–Ar complexes
TL;DR: The energies and splittings of the rovibrational levels are in excellent agreement with the extensive high-resolution spectroscopic data accumulated over the years in the infrared and microwave regions for both complexes, which demonstrates the quality of the potential energy surface.
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The combined exact diagonalization- ab initio approach and its application to correlated electronic states and Mott-Hubbard localization in nanoscopic systems
TL;DR: In this article, the EDABI method was applied to nanoscale systems and it was shown that the statistical distribution function for electrons in a nanochain evolves from Fermi-Dirac-like to Luttinger-liquid-like with the increasing interatomic distance.
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Radiative stabilization in double-electron capture to 4l4l' and 4l5l' states in O6+
TL;DR: In this paper, the decay properties of all the 4l4l' and 4l5l' terms in the isolated atom using a truncated diagonalization method with B-spline basis sets were calculated.
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A general time-domain formulation of equation-of-motion coupled-cluster theory for linear spectroscopy.
TL;DR: A time-dependent formulation of equation-of-motion (EOM) coupled-cluster (CC) theory is developed, which, unlike other similar TD-EOM-CC approaches, can be applied to any type of linear electronic spectroscopy.
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Valence Excited States in Large Molecules via Local Multireference Singles and Doubles Configuration Interaction
Tsz S. Chwee,Emily A. Carter +1 more
TL;DR: It is demonstrated that valence excited states in large molecules can be treated using local multireference singles and doubles configuration interaction (LMRSDCI) by way of oblique projections and a matrix shift within a modified Davidson diagonalization scheme.
References
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An iteration method for the solution of the eigenvalue problem of linear differential and integral operators
TL;DR: In this article, a systematic method for finding the latent roots and principal axes of a matrix, without reducing the order of the matrix, has been proposed, which is characterized by a wide field of applicability and great accuracy, since the accumulation of rounding errors is avoided, through the process of minimized iterations.
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A new method for large-scale Cl calculations
TL;DR: In this paper, a new method for obtaining the coefficients in a large Cl expansion is proposed, where the expansion coefficients are obtained directly from the list of two-electron integrals by means of an iterative procedure.
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Studies in Configuration Interaction: The First-Row Diatomic Hydrides
TL;DR: In this paper, the first-row diatomic hydrides, calculated with accurate configuration-interaction wave functions, were determined at the equilibrium internuclear separation for each molecule and the basis sets used, were capable of reproducing recently published selfconsistent field energies to within 0003 hartrees.
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The iterative calculation of several of the lowest or highest eigenvalues and corresponding eigenvectors of very large symmetric matrices
TL;DR: The coordinate relaxation method for the iterative calculation of the lowest (or highest) root of a symmetric matrix, based on the minimization (or maximization) of the Rayleigh quotient, has been generalized to make it possible to obtain several of the highest roots in order without explicitly modifying the original matrix.