A correlation-relaxation-balanced direct method at the second order perturbation theory for accurate ionization potential predictions

The development of a quasi-particle approach for an accurate yet efficient prediction of a complete ionization potential (IP) spectrum, from valence down to core electrons for the system of interest, is a long-cherished goal in quantum chemistry. Based on the physical understanding of the electron c...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2020-10, Vol.22 (39), p.22342-22348
Hauptverfasser:	Gu, Yonghao, Xu, Xin
Format:	Artikel
Sprache:	eng
Schlagworte:	Computing costs Correlation Elementary excitations Ionization potentials Perturbation theory Quantum chemistry
Online-Zugang:	Volltext
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