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- W2146355963 abstract "A recent advance in the theory of the contracted Schrodinger equation (CSE), in which only the anti-Hermitian part of the equation is solved, permits the direct determination of ground-state two-electron reduced density matrices (2-RDM's) that yield 95%--100% of the correlation energy of atoms and molecules [D. A. Mazziotti, Phys. Rev. Lett. 97, 143002 (2006)]. Here we discuss in detail the anti-Hermitian contracted Schrodinger equation (ACSE) and its comparison to the CSE with regard to cumulant reconstruction of RDM's, the role of Nakatsuji's theorem, and the structure of the wave function. The ACSE is also formulated in the Heisenberg representation and related to canonical diagonalization. The solution of the ACSE is illustrated with a variety of molecules including ${mathrm{H}}_{2}mathrm{O}$, ${mathrm{CH}}_{2}$, ${{mathrm{NH}}_{4}}^{+}$, $mathrm{HF}$, and ${mathrm{N}}_{2}$, and potential energy and dipole-moment surfaces are computed for boron hydride in a polarized double-$ensuremath{zeta}$ basis set. The computed 2-RDM's very closely satisfy known $N$-representability conditions." @default.
- W2146355963 created "2016-06-24" @default.
- W2146355963 creator A5052995521 @default.
- W2146355963 date "2007-02-08" @default.
- W2146355963 modified "2023-09-23" @default.
- W2146355963 title "Anti-Hermitian part of the contracted Schrödinger equation for the direct calculation of two-electron reduced density matrices" @default.
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- W2146355963 doi "https://doi.org/10.1103/physreva.75.022505" @default.
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