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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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Efficient formulation and computer implementation of the active-space electron-attached and ionized equation-of-motion coupled-cluster methods
Jeffrey R. Gour,Piotr Piecuch +1 more
TL;DR: The results of benchmark calculations for the low-lying doublet and quartet states of the CH and SH radicals reveal that the active-space EA-EOMCCSDt and IP-Eom CCSDt methods are capable of producing results for the electronic excitations in open-shell systems that match the high accuracy of EA- and IP, EOMCC calculations with a full treatment of 3p-2h and 3h-2p excitations.
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Full-CI quantum chemistry using the density matrix renormalization group
TL;DR: In this paper, the density matrix renormalization group (DMRG) was used to solve the full configuration interaction problem in quantum chemistry and applied it to a paramagnetic molecule.
Journal ArticleDOI
Zinc Induced a Dramatic Enhancement of the Nonlinear Optical Properties of an Azo-Based Iminopyridine Ligand
Imen Guezguez,Imen Guezguez,Awatef Ayadi,Awatef Ayadi,Karolina Ordon,Konstantinos Iliopoulos,Konstantinos Iliopoulos,Diana G. Branzea,Anna Migalska-Zalas,Malgorzata Makowska-Janusik,Abdelkrim El-Ghayoury,Bouchta Sahraoui +11 more
TL;DR: In this paper, an azobenzene based iminopyridine ligand was synthesized by a condensation reaction between N,N-dimethyl-4,4′-azodianiline and 2-formylpyridine.
Journal ArticleDOI
Regularized Orbital-Optimized Second-Order Møller–Plesset Perturbation Theory: A Reliable Fifth-Order-Scaling Electron Correlation Model with Orbital Energy Dependent Regularizers
TL;DR: Two new classes of regularizers that cope with offending denominators in the single-reference second-order Møller-Plesset perturbation theory (MP2) are derived and assessed and it is shown that regularized OOMP2 methods successfully capture strong biradicaloid characters.
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Theoretical investigation of many dicationic states and the Auger spectrum of benzene
TL;DR: In this paper, the outer valence double ionization transitions in the benzene molecule have been computed using Green's functions and the results are discussed in connection with the Auger spectrum of this molecule.
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.