Titlebook: Many-Electron Densities and Reduced Density Matrices; Jerzy Cioslowski Book 2000 Springer Science+Business Media New York 2000 Atom.Schr?d

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neutrophils

Density Equation Theory in Chemical Physics.,σ.) is used here and in the following]. The SE is a determinative equation of the wave function ψ and the Pauli principle imposes an anti-symmetric constraint on ψ The wave function depends on all the N electron coordinates of the system, while the Hamiltonian, is the sum of the one- and two-elect

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Minikin

Cumulants and the Contracted Schr?dinger Equationt observables. Because the interactions between electrons are pairwise within the Hamiltonian, the energy may be determined exactly through a knowledge of the two-particle reduced density matrix (2-RDM) [., .]. Unlike the unknown dependence of the energy on the one-particle density in density functi

AWRY

Natural Orbital Functional Theoryion of electronic correlation. The most accurate methods available today, e.g. the configuration interaction (CI) method [.] or the coupled cluster (CC) method [.], are computationally too expensive to be applied to large systems. Quantum Monte Carlo approaches [.] require considerable human input a

慢慢啃

The Pair Density in Approximate Density Functionals: The Hidden Agentshown to lead naturally to the local density approximation for exchange and correlation. The rigorous basis for this approach is exact density functional theory [., .–.]. We review recent advances from a pair density perspective.

可互換

Functional N-representability in Density Matrix and Density Functional Theory: An Illustration for Hrators) [.–.]. The cases for p = 1 and p = 2 corresponding to the reduced 1- and 2-matrices, respectively, have been of particular importance in this theory. The latter still lacks a complete solution, although much progress has been accomplished in setting up several N-representability conditions [

有效

Intracule and Extracule Densities: Historical Perspectives and Future Prospectsmputer codes that constitute contemporary electronic structure methods. The earliest studies of electron-pair densities focused on the relative motion of two electrons and aimed at gaining insights into the physical consequences of electron correlation. More recently, the balance has shifted in the

SEED

Topology of Electron Correlationber and the location of critical points (the points at which the gradient of a function vanishes), and their mutual relationships are often directly related to the properties of the system under study. For example, topological analysis of the potential energy as a function of nuclear positions permi