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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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Assessment of time-dependent density functional schemes for computing the oscillator strengths of benzene, phenol, aniline, and fluorobenzene
TL;DR: The hybrid XC functionals--and particularly BHandHLYP--provide f values in good agreement with the highly correlated CCSD scheme while these can be strongly underestimated using pure DFT functionals.
Journal ArticleDOI
Dynamic multipole polarizabilities and long range interaction coefficients for the systems H, Li, Na, K, He, H−, H2, Li2, Na2, and K2
TL;DR: In this paper, a perturbational approach is used to calculate dynamic multipole polarizabilities from full valence configuration interaction wave functions, which are then used to compute the dispersion and induction coefficients for all combinations of the systems listed.
Journal ArticleDOI
ABLE: An Adaptive Block Lanczos Method for Non-Hermitian Eigenvalue Problems
Zhaojun Bai,David Day,Qiang Ye +2 more
TL;DR: This work presents an adaptive block Lanczos method for large-scale non-Hermitian Eigenvalue problems (henceforth the ABLE method) that cures (near) breakdown and adapts the blocksize to the order of multiple or clustered eigenvalues.
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New implementation of the graphical unitary group approach for multireference direct configuration interaction calculations
TL;DR: Improved procedures were used in a new computer implementation of the graphical unitary group approach, designed specifically for efficient multireference configuration interaction calculations for molecules, and include the “repartitioned Hamiltonian,” which provides a flexible alternative to conventional particle-hole formalisms.
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Can coupled-cluster theory treat conical intersections?
Andreas Köhn,Attila Tajti +1 more
TL;DR: The consequences of anti-Hermitian contributions to the coupling matrix element between near-degenerate states such as linear dependent eigenvectors and complex eigenvalues are examined.
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.