Geminal-based configuration interaction
نویسندگان
چکیده
منابع مشابه
Configuration Interaction Methods
In this article configuration interaction methods of solving the Schrödinger eigenvalue problem are reviewed. In particular computational aspects of the "traditional" and of the direct approach are brief ly discussed. A special attention is given to the group-theory based formulations known as the unitary group approach and the symmetric group approach. Recent developments and implementations t...
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Recently, we have presented’ a pseudospectral formulation of the full configuration interaction (FCI) problem. The method was accurate to a mhartree after corrections, but the size of the numerical grids required made it impossible to realize any computational advantage for systems feasible with today’s hardware. In this paper, we present the first application of the pseudospectral method to tr...
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which is a linear combination of n-electron configurations, or determinants, with coefficients equal to c!. The components |Φ! form an orthonormal basis of the wavefunction. The determinants are the set of features that comprise the wavefunction, so we can optimize them by minimizing the electronic energy. To determine the energy of the wavefunction c, the Schrödinger equation in matrix form reads
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Dipole plasmon resonances are described quantum mechanically using configuration interaction (CI). A fictitious system of three interacting configurations is considered, which yields three excited states. Excited states energies and oscillator strengths are derived from the eigenvalues and eigenvectors of the CI matrix, where the diagonal elements α(i) (i = 1, 2, 3) correspond to the interactin...
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In this thesis, I implemented a method for performing electronic structure calculations, “Constrained Density Functional Theory–Configuration Interaction” (CDFT-CI), which builds upon the computational strengths of Density Functional Theory and improves upon it by including higher level treatments of electronic correlation which are not readily available in Density-Functional Theory but are a k...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2019
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.5116715