Photoemission Spectra from the Extended Koopman's Theorem, Revisited.

Autor:	Di Sabatino S; Laboratoire de Chimie et Physique Quantiques, Université de Toulouse, CNRS, UPS, Toulouse, France.; Laboratoire de Physique Théorique, Université de Toulouse, CNRS, UPS, Toulouse, France.; European Theoretical Spectroscopy Facility (ETSF), Toulouse, France., Koskelo J; Laboratoire de Physique Théorique, Université de Toulouse, CNRS, UPS, Toulouse, France.; European Theoretical Spectroscopy Facility (ETSF), Toulouse, France., Prodhon J; Laboratoire de Physique Théorique, Université de Toulouse, CNRS, UPS, Toulouse, France., Berger JA; Laboratoire de Chimie et Physique Quantiques, Université de Toulouse, CNRS, UPS, Toulouse, France.; European Theoretical Spectroscopy Facility (ETSF), Toulouse, France., Caffarel M; Laboratoire de Chimie et Physique Quantiques, Université de Toulouse, CNRS, UPS, Toulouse, France., Romaniello P; Laboratoire de Physique Théorique, Université de Toulouse, CNRS, UPS, Toulouse, France.; European Theoretical Spectroscopy Facility (ETSF), Toulouse, France.
Jazyk:	angličtina
Zdroj:	Frontiers in chemistry [Front Chem] 2021 Oct 08; Vol. 9, pp. 746735. Date of Electronic Publication: 2021 Oct 08 (Print Publication: 2021).
DOI:	10.3389/fchem.2021.746735
Abstrakt:	The Extended Koopman's Theorem (EKT) provides a straightforward way to compute charged excitations from any level of theory. In this work we make the link with the many-body effective energy theory (MEET) that we derived to calculate the spectral function, which is directly related to photoemission spectra. In particular, we show that at its lowest level of approximation the MEET removal and addition energies correspond to the so-called diagonal approximation of the EKT. Thanks to this link, the EKT and the MEET can benefit from mutual insight. In particular, one can readily extend the EKT to calculate the full spectral function, and choose a more optimal basis set for the MEET by solving the EKT secular equation. We illustrate these findings with the examples of the Hubbard dimer and bulk silicon. Competing Interests: The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest. (Copyright © 2021 Di Sabatino, Koskelo, Prodhon, Berger, Caffarel and Romaniello.)
Databáze:	MEDLINE
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