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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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Multielectron transitions in the K-shell electron energy loss spectrum of N2
TL;DR: In this paper, the role of multielectron transitions in the discrete and near-continual parts of the K-shell electron energy loss spectrum of N 2 was investigated and an explanation for observed fine structure in the continuum was suggested.
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Parallel, linear-scaling building-block and embedding method based on localized orbitals and orbital-specific basis sets
Luis Seijo,Zoila Barandiarán +1 more
TL;DR: A linear scaling method for the energy minimization step of semiempirical and first-principles Hartree-Fock and Kohn-Sham calculations based on the self-consistent calculation of the optimum localized orbitals of any localization method of choice and on the use of orbital-specific basis sets is presented.
Journal ArticleDOI
Machine Learning Configuration Interaction for ab Initio Potential Energy Curves.
TL;DR: It is shown that, for all of the considered systems, accurate potential energy curves can now be efficiently computed with MLCI and can achieve lower errors than stochastically selecting configurations while also using substantially less processor hours.
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Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route
Franco Egidi,David B. Williams-Young,Alberto Baiardi,Julien Bloino,Giovanni Scalmani,Michael J. Frisch,Xiaosong Li,Vincenzo Barone +7 more
TL;DR: By taking advantage of recent algorithmic developments, it is possible to perform calculations of excited-state infrared spectra of medium-large isolated molecular systems, with anharmonicity effects included in both the energy and property surfaces, by means of second-order vibrational perturbation theory.
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.