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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Book ChapterDOI
Response Theory and Calculations of Spin-Orbit Coupling Phenomena in Molecules
TL;DR: In this article, the spin-orbit coupling matrix elements between singlet and triplet states are evaluated as residues of (multi-configuration) linear response functions, and are therefore automatically determined between orthogonal and non-interacting states.
Journal ArticleDOI
X-ray and Electron Spectroscopy of Water
Thomas Fransson,Yoshihisa Harada,Nobuhiro Kosugi,Nicholas A. Besley,Bernd Winter,John J. Rehr,Lars G. M. Pettersson,Anders Nilsson +7 more
TL;DR: An overview of recent developments of X-ray and electron spectroscopy to probe water at different temperatures and model systems such as the different bulk phases of ice and various adsorbed monolayer structures on metal surfaces are presented.
Journal ArticleDOI
Assessment of a simple correction for the long-range charge-transfer problem in time-dependent density-functional theory
TL;DR: The implementation and assessment of a simple physically motivated correction to the exchange-correlation kernel is described and it is shown that the method is robust and correctly shifts long-range CT excitations, while other excitations remain unaffected.
Journal ArticleDOI
Equation-of-motion coupled cluster method with full inclusion of connected triple excitations for electron-attached states: EA-EOM-CCSDT
Monika Musiał,Rodney J. Bartlett +1 more
TL;DR: In this paper, the authors extended the full triples equation-of-motion (EOM) coupled cluster (CC) method to electron attached states and achieved a scaling no higher than nocc2nvir5.
Journal ArticleDOI
Approaching chemical accuracy using full configuration-interaction quantum Monte Carlo: a study of ionization potentials.
George H. Booth,Ali Alavi +1 more
TL;DR: The utility of the QMC method to provide FCI energies for realistic systems and basis sets is demonstrated, and the anomalous case of Na suggests that its basis set may be improvable.
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.
Journal ArticleDOI
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.