Journal ArticleDOI
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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Improved potential functions for bent AB2 molecules: Water and ozone
TL;DR: In this article, new experimental quartic potential functions are investigated for water and ozone using Δ R R instead of the traditional Δ R as the expansion parameter. And the vibrational energies with both expansions using variational methods and dramatic improvement is found in the band origins for the new potential functions.
Journal ArticleDOI
Calculating core-level excitations and X-ray absorption spectra of medium-sized closed-shell molecules with the algebraic-diagrammatic construction scheme for the polarization propagator.
TL;DR: A variant of the algebraic‐diagrammatic construction scheme of second‐order ADC(2) is implemented by applying the core‐valence separation (CVS) approximation to the ADC( 2) working equations, providing access to properties of core‐excited states and allowing for the calculation of X‐ray absorption spectra.
Book ChapterDOI
Accurate quantum chemical calculations
TL;DR: The full configuration interaction (FCI) wave functions have been applied to a wide range of chemical and physical problems, such as the prediction of energy differences to chemical accuracy as mentioned in this paper, but the computational resources required to achieve such accuracy are very large, and it is not straightforward to demonstrate that an apparently accurate result in terms of agreement with experiment does not result from a cancellation of errors.
Journal ArticleDOI
Large scale ab initio calculations based on three levels of parallelization
TL;DR: This k-points-multiband-FFT parallelization scheme based on an efficient multiband eigenvalue solver, called the locally optimal block preconditioned conjugate gradient method, and using an optimized three-dimensional (3D) fast Fourier transform (FFT) in the ab initio plane-wave code abinit is implemented.
Journal ArticleDOI
A filter diagonalization for generalized eigenvalue problems based on the Sakurai-Sugiura projection method
TL;DR: The Sakurai-Sugiura projection method, which solves generalized eigenvalue problems to find certain eigenvalues in a given domain, was reformulated by using the resolvent theory.
References
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Journal ArticleDOI
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.
Journal ArticleDOI
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.
Journal ArticleDOI
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.