scispace - formally typeset
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
Posted Content

Full-CI Quantum Chemistry using the Density-Matrix Renormalization Group

TL;DR: In this article, the authors describe how density-matrix renormalization group (DMRG) can be used to solve the full-CI problem in quantum chemistry and apply it to a paramagnetic molecule.
Journal ArticleDOI

Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence.

TL;DR: A new improved implementation of the second-order multiconfiguration self-consistent field optimization method of Werner and Knowles is presented, and it is demonstrated that this converges almost as well as the explicitly coupled method but avoids the additional effort for computing many transition density matrices.
Book ChapterDOI

First-principles Molecular Dynamics

TL;DR: In this paper, the authors review the foundations and practical implementation of first-principles molecular dynamics and discuss some applications of the method to disordered systems and surfaces, including disordered surfaces.
Journal ArticleDOI

Solution of large eigenvalue problems in electronic structure calculations

TL;DR: The source of these eigenvalue problems is reviewed, some techniques for solving them are described, and the difficulties and challenges which are faced are addressed.
Journal ArticleDOI

On the Efficiency of Algorithms for Solving Hartree-Fock and Kohn-Sham Response Equations.

TL;DR: The calculations show that the standard response equation for frequencies smaller than the highest occupied molecular orbital-lowest unoccupied molecular orbital gap is best solved using the preconditioned conjugate gradient or conjugated residual algorithms where trial vectors are split into symmetric and antisymmetric components.
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.
Related Papers (5)