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• W2071293862 abstract "Treatment of two-electron excitations is a fundamental but computationally expensive part of ab initio calculations of many-electron correlation. In this paper we develop a low-rank spectral expansion of two-electron excitations for accelerated electronic-structure calculations. The spectral expansion differs from previous approaches by relying upon both (i) a sum of three expansions to increase the rank reduction of the tensor and (ii) a factorization of the tensor into geminal (rank-two) tensors rather than orbital (rank-one) tensors. We combine three spectral expansions from the three distinct forms of the two-electron reduced density matrix (2-RDM), (i) the two-particle 2D, (ii) the two-hole 2Q, and the (iii) particle-hole 2G matrices, to produce a single spectral expansion with significantly accelerated convergence. While the resulting expansion is applicable to any quantum-chemistry calculation with two-particle excitation amplitudes, it is employed here in the parametric 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)]10.1103/PhysRevLett.101.253002. The low-rank parametric 2-RDM method scales quartically with the basis-set size, but like its full-rank version it can capture multi-reference correlation effects that are difficult to treat efficiently by traditional single-reference wavefunction methods. Applications are made to computing potential energy curves of HF and triplet OH+, equilibrium bond distances and frequencies, the HCN-HNC isomerization, and the energies of hydrocarbon chains. Computed 2-RDMs nearly satisfy necessary N-representability conditions. The low-rank spectral expansion has the potential to expand the applicability of the parametric 2-RDM method as well as other ab initio methods to large-scale molecular systems that are often only treatable by mean-field or density functional theories." @default.
• W2071293862 created "2016-06-24" @default.
• W2071293862 creator A5005153563 @default.
• W2071293862 creator A5052995521 @default.
• W2071293862 date "2012-12-28" @default.
• W2071293862 modified "2023-10-11" @default.
• W2071293862 title "Low-rank spectral expansions of two electron excitations for the acceleration of quantum chemistry calculations" @default.
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• W2071293862 doi "https://doi.org/10.1063/1.4770278" @default.
• W2071293862 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23277924" @default.
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