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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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Cyclic-N3. II. Significant geometric phase effects in the vibrational spectra.
TL;DR: An accurate theoretical prediction of the vibrational spectra for a pure nitrogen ring (cyclic-N(3)) molecule is obtained up to the energy of the (2)A(2)/(2)B(1) conical intersection and an unusually large magnitude of the geometric phase effects is found.
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RELCI: A program for relativistic configuration interaction calculations *
TL;DR: In this paper, the authors present a new configuration interaction program in the framework of the RATIP package which help incorporate different approximations to the electron-electron interaction in the Hamiltonian matrix and, thus, into the representation of the wave functions.
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New Fe4, Fe6, and Fe8 clusters of iron(III) from the use of 2-pyridyl alcohols: structural, magnetic, and computational characterization.
Taketo Taguchi,Theocharis C. Stamatatos,Khalil A. Abboud,Candace M. Jones,Katye M. Poole,Ted A. O’Brien,George Christou +6 more
TL;DR: The combined work demonstrates the ligating flexibility of pyridyl-alcohol chelates and their usefulness in the synthesis of new polynuclear Fex clusters without requiring the copresence of carboxylate ligands.
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Matrix transformations for computing rightmost eigenvalues of large sparse non-symmetric eigenvalue problems
Karl Meerbergen,Dirk Roose +1 more
TL;DR: The paper explains and discusses the use of Chebyshev polynomials and the shift-invert and Cayley, transforms as matrix transformations for problems that arise from the discretization of partial differential equations.
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.