Embedding‐theory‐based simulations using experimental electron densities for the environment

The basic idea of frozen‐density embedding theory (FDET) is the constrained minimization of the Hohenberg–Kohn density functional EHK[ρ] performed using the auxiliary functional , where ΨA is the embedded NA‐electron wavefunction and ρB(r) is a non‐negative function in real space integrating to a gi...

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Veröffentlicht in:	Acta crystallographica. Section A, Foundations and advances Foundations and advances, 2020-09, Vol.76 (5), p.571-579
Hauptverfasser:	Ricardi, Niccolò, Ernst, Michelle, Macchi, Piero, Wesolowski, Tomasz Adam
Format:	Artikel
Sprache:	eng
Schlagworte:	Chromophores Density density embedding electronic structure Embedding Independent variables multi‐scale simulations quantum crystallography Research Papers Simulation Wave functions
Online-Zugang:	Volltext
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