Reduced-Cost Second-Order Algebraic-Diagrammatic Construction Method for Core Excitations

Our reduced-cost scheme [J. Chem. Phys. 2018, 148, 094111] based on the frozen virtual natural orbital and natural auxiliary function approaches is extended to core excitations. The efficiency of the approximation is presented for the second-order algebraic-diagrammatic construction [ADC(2)] method...

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Veröffentlicht in:	Journal of chemical theory and computation 2023-05, Vol.19 (10), p.2850-2862
Hauptverfasser:	Mester, Dávid, Kállay, Mihály
Format:	Artikel
Sprache:	eng
Schlagworte:	Algebra Approximation Cost control Excitation Mathematical analysis Oscillator strengths Oscillators Quantum Electronic Structure Robustness (mathematics)
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