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Jiang YF, Wang NP, Rohlfing M. Electronic excitations of bulk LiCl from many-body perturbation theory. J Chem Phys. 2013;139(21):214710doi: 10.1063/1.4835695.
Jiang, Y. F., Wang, N. P., & Rohlfing, M. (2013). Electronic excitations of bulk LiCl from many-body perturbation theory. The Journal of chemical physics, 139(21), 214710. https://doi.org/10.1063/1.4835695
Jiang, Yun-Feng, et al. "Electronic excitations of bulk LiCl from many-body perturbation theory." The Journal of chemical physics vol. 139,21 (2013): 214710. doi: https://doi.org/10.1063/1.4835695
Jiang YF, Wang NP, Rohlfing M. Electronic excitations of bulk LiCl from many-body perturbation theory. J Chem Phys. 2013 Dec 07;139(21):214710. doi: 10.1063/1.4835695. PMID: 24320397.
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J Chem Phys. 2013 Dec 07;139(21):214710. doi: 10.1063/1.4835695.

Electronic excitations of bulk LiCl from many-body perturbation theory.

The Journal of chemical physics

Yun-Feng Jiang, Neng-Ping Wang, Michael Rohlfing

Affiliations

  1. Science Faculty, Ningbo University, Fenghua Road 818, 315211 Ningbo, People's Republic of China.

PMID: 24320397 DOI: 10.1063/1.4835695

Abstract

We present the quasiparticle band structure and the optical excitation spectrum of bulk LiCl, using many-body perturbation theory. Density-functional theory is used to calculate the ground-state geometry of the system. The quasiparticle band structure is calculated within the GW approximation. Taking the electron-hole interaction into consideration, electron-hole pair states and optical excitations are obtained by solving the Bethe-Salpeter equation for the electron-hole two-particle Green function. The calculated band gap is 9.5 eV, which is in good agreement with the experimental result of 9.4 eV. And the calculated optical absorption spectrum, which contains an exciton peak at 8.8 eV and a resonant-exciton peak at 9.8 eV, is also in good agreement with experimental data.

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