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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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Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry
TL;DR: Two distinct algorithms are presented: a self-consistent field method and a direct variational free energy minimization method using auxiliary Hamiltonians (GC-AuxH), to solve the Kohn-Sham equations of electronic density-functional theory directly in the grand canonical ensemble at fixed potential.
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A direct algorithm for self‐consistent‐field linear response theory and application to C60: Excitation energies, oscillator strengths, and frequency‐dependent polarizabilities
TL;DR: In this article, a direct self-consistent field (SCF) type algorithm and its implementation for the computation of linear response properties: excitation energies, oscillator strengths, and frequency-dependent polarizabilities within the time-dependent SCF or random phase approximation are presented.
Journal ArticleDOI
Quantum theory of bimolecular chemical reactions
Gunnar Nyman,Hua-Gen Yu +1 more
TL;DR: In this article, a review of quantum dynamic based theoretical methods for studying bimolecular gas phase chemical reactions is presented, focusing on reactions occurring on a single Born-Oppenheimer potential energy surface and mainly to time-independent Hamiltonians.
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Description of core‐excitation spectra by the open‐shell electron‐attachment equation‐of‐motion coupled cluster method
TL;DR: In this paper, a coupled cluster singles-doubles (CCSD) description of the core ion to include the large relaxation effects, followed by adding an extra electron to the core-ionized state to obtain the various core-excited states of the neutral by using the openshell electron attachment equation-of-motion coupled cluster method (EA•EOMCC).
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Two-photon absorption in three-dimensional chromophores based on [2.2]-paracyclophane.
Glenn P. Bartholomew,Mariacristina Rumi,Stephanie J. K. Pond,Joseph W. Perry,Sergei Tretiak,Guillermo C. Bazan +5 more
TL;DR: These theoretical and experimental results indicate that intermolecular interactions can strongly affect B(u) states but weakly perturb A(g) states, due to the small dipole-dipole coupling between A( g) states on the chromophores in the dimer.
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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.