Analytic Construction of One-Electron Reduced Density Matrices from Electron Densities within Finite Basis Sets

We show how to construct analytically all one-electron reduced density matrices (1-RDMs) compatible with a given electron density within a finite basis set, provided that the density is specified as a symmetric quadratic form in terms of the basis functions. Contrary to the current belief, exact lin...

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Veröffentlicht in:	Journal of chemical theory and computation 2024-06, Vol.20 (12), p.5157-5163
Hauptverfasser:	Sizov, Georgii N., Staroverov, Viktor N.
Format:	Artikel
Sprache:	eng
Schlagworte:	Basis functions Electron density Matrices (mathematics) Quadratic forms Quantum Electronic Structure
Online-Zugang:	Volltext
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