Reconstruction of Exchange–Correlation Potentials from Their Matrix Representations

Within a basis set of one-electron functions that form linearly independent products (LIPs), it is always possible to construct a unique local (multiplicative) real-space potential that is precisely equivalent to an arbitrary given operator. Although standard basis sets of quantum chemistry rarely f...

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Veröffentlicht in:	Journal of chemical theory and computation 2022-10, Vol.18 (10), p.6092-6098
Hauptverfasser:	Oueis, Yan, Staroverov, Viktor N.
Format:	Artikel
Sprache:	eng
Schlagworte:	Electron density Mathematical analysis Matrix representation Operators (mathematics) Orbitals Quantum chemistry Quantum Electronic Structure
Online-Zugang:	Volltext
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