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• W2145428602 abstract "An improved parametrization of the two-electron reduced density matrix (2-RDM) [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)] was recently shown to yield energies and properties that are markedly better than those calculated by traditional ab initio methods of similar computational scaling. In this paper a family of such energy functionals, generalizing the ones obtained previously, is derived through the use of (i) p-particle contraction relations based on the contraction of the cumulant expansions of p-particle RDMs and (ii) Cauchy-Schwarz relations that arise from an important set of N-representability constraints known as the two-positivity conditions. The 2-RDMs are explicitly parameterized in terms of the first-order part of the cumulant 2-RDM and, for the inclusion of single excitations, a second-order part of the 1-RDM. In contrast to earlier formulations based on the coefficients from configuration interaction with single and double excitations (CISD), the cumulant-based parametric 2-RDM methods, from the properties of cumulants, are rigorously size extensive. We also show that writing the energy functionals in terms of correlated 1-RDMs and cumulant 2-RDMs reduces the computational cost of the parametric 2-RDM methods to that of CISD. Applications are made to ground-state energies of several molecules, equilibrium bond distances, and frequencies ofmore » HF, F{sub 2}, and CO, the relative energy of the cis and trans isomers of HO{sub 3}{sup -}, and the HCN-HNC isomerization reaction. For bond breaking in hydrogen fluoride the improved and more efficient parametric 2-RDM methods yield energies with similar accuracies at both equilibrium and nonequilibrium geometries in 6-31G** and polarized valence quadruple-{zeta} basis sets. Computed 2-RDMs very nearly satisfy well-known N-representability conditions.« less" @default.
• W2145428602 created "2016-06-24" @default.
• W2145428602 creator A5052995521 @default.
• W2145428602 date "2010-06-30" @default.
• W2145428602 modified "2023-10-17" @default.
• W2145428602 title "Parametrization of the two-electron reduced density matrix for its direct calculation without the many-electron wave function: Generalizations and applications" @default.
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• W2145428602 doi "https://doi.org/10.1103/physreva.81.062515" @default.
• W2145428602 hasPublicationYear "2010" @default.
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