Local Excitations of a Charged Nitrogen Vacancy in Diamond with Multireference Density Matrix Embedding Theory

We investigate the negatively charged nitrogen-vacancy center in diamond using periodic density matrix embedding theory (pDMET). To describe the strongly correlated excited states of this system, the complete active space self-consistent field (CASSCF) followed by n-electron valence state second-ord...

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Veröffentlicht in:	The journal of physical chemistry letters 2023-05, Vol.14 (18), p.4273-4280
Hauptverfasser:	Haldar, Soumi, Mitra, Abhishek, Hermes, Matthew R., Gagliardi, Laura
Format:	Artikel
Sprache:	eng
Schlagworte:	Physical Insights into Materials and Molecular Properties
Online-Zugang:	Volltext
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