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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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Fourier transform infrared emission spectroscopy and ab initio calculations on RuN
TL;DR: In this article, the emission spectrum of RuN has been observed in the near infrared using a Fourier transform spectrometer, and two bands with 0-0 Q heads near 7354 and 8079 cm−1 and a common lower state have been assigned as 2Π1/2-2−2Σ+ and 2 Π3/2 −2−1−2−3 subbands, respectively.
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Chebyshev polynomial filtered subspace iteration in the discontinuous Galerkin method for large-scale electronic structure calculations.
TL;DR: In this article, a Chebyshev polynomial filtered subspace iteration (CheFSI) was used to solve the Kohn-Sham equations of density functional theory in a discontininuous Galerkin framework.
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Preconditioned conjugate gradient method for the sparse generalized eigenvalue problem in electronic structure calculations
TL;DR: An iterative method for finding the lowest few eigenvalues and corresponding eigenvectors for the generalized eigenvalue problem based on the conjugate gradient method is presented, applied to first-principles electronic structure calculations within density-functional theory.
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Spin-free intermediate Hamiltonian Fock space coupled-cluster theory with full inclusion of triple excitations for restricted Hartree Fock based triplet states.
Monika Musiał,Rodney J. Bartlett +1 more
TL;DR: Several applications show the usefulness of the IH-FS-CC scheme to describe the triplet states with the computational gains inherent to a spin-free implementation.
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.