Symmetry-adapted formulation of the combined G-particle-hole hypervirial equation and Hermitian operator method

DOI10.1007/S10910-014-0346-9zbMATH Open1300.81081arXiv1312.7051OpenAlexW2030204575MaRDI QIDQ460933FDOQ460933

Ofelia B. Oña, Diego R. Alcoba, Juan J. Torres-Vega, Gustavo E. Massaccesi, Alicia Torre, Luis Lain

Publication date: 9 October 2014

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Abstract: High accuracy energies of low-lying excited states, in molecular systems, have been determined by means of a procedure which combines the G-particle-hole Hypervirial (GHV) equation method [Alcoba et al. Int. J. Quantum Chem. 109:3178 (2009)] and the Hermitian Operator (HO) one [Bouten et al. Nucl. Phys. A 202:127 (1973)]. This paper reports a suitable strategy to introduce the point group symmetry within the framework of the combined GHV-HO method, what leads to an improvement of the computational efficiency. The resulting symmetry-adapted formulation has been applied to illustrate the computer timings and the hardware requirements in selected chemical systems of several geometries.

Full work available at URL: https://arxiv.org/abs/1312.7051

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zbMATH Keywords

reduced density matrixHermitian operator methodG-particle-hole matrixhypervirial of the G-particle-hole operatorpoint group symmetry

Mathematics Subject Classification ID

Discrete subgroups of Lie groups (22E40) Applications of Lie groups to the sciences; explicit representations (22E70) Selfadjoint operator theory in quantum theory, including spectral analysis (81Q10) Molecular physics (81V55) Statistical mechanics of crystals (82D25)

Cites Work

• Reduced density matrices. Coulson's challenge
• Combining the \(G\)-particle-hole hypervirial equation and the Hermitian operator method to study electronic excitations and de-excitations
• Reduction of the N-Particle Variational Problem
• Symmetry-adapted formulation of the \(G\)-particle-hole hypervirial equation method
• Drawing information from the ground state \(g\)-particle-hole matrix to study electronic excited states
• Title not available (Why is that?)

Cited In (2)

• Symmetry-adapted formulation of the hybrid treatment resulting from the G-particle-hole hypervirial equation and equations of motion methods: a procedure for modeling solids
• Molecular symmetry and multiconfiguration methods based on the Brillouin theorem

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