Journal ArticleDOI
The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
Reads0
Chats0
About:
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
Citations
More filters
Book ChapterDOI
Ab-Initio Molecular Dynamics: Principles and Practical Implementation
Giulia Galli,Michele Parrinello +1 more
TL;DR: In this paper, Car and Parrinello proposed an ab-initio molecular dynamics simulation with parameter-free potentials, based on density functional theory (DFT) and density functional analysis.
Journal ArticleDOI
A space-saving modification of Davidson's eigenvector algorithm
Johan H. van Lenthe,Peter Pulay +1 more
TL;DR: A modification of Davidson's eigenvalue algorithm, based on the conjugate gradient method, is described, making it practical for very large problems where disk storage is the limiting factor, without the necessity of restarting or discarding some expansion vectors.
Journal ArticleDOI
Adaptive Configuration Interaction for Computing Challenging Electronic Excited States with Tunable Accuracy
TL;DR: Both state-averaged and state-specific approaches to compute excited states whose absolute energy error can be tuned by a user-specified energy error threshold, σ, are developed.
Journal ArticleDOI
Core and valence excitations in resonant X-ray spectroscopy using restricted excitation window time-dependent density functional theory.
TL;DR: Comparison of the simulated XANES signals with experiment shows that the restricted window time-dependent density functional theory is more accurate and computationally less expensive than the static exchange method.
References
More filters
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.