Band structures of rare-gas solids within theGWapproximation

Abstract

Band structures for solid rare gases ͑Ne, Ar͒ have been calculated using the GW approximation. All electron and pseudopotential ab initio calculations were performed using Gaussian orbital basis sets and the dependence of particle-hole gaps and electron affinities on basis set and treatment of core electrons is investigated. All electron GW calculations have a smaller particle-hole gap than pseudopotential GW calculations by up to 0.2 eV. Quasiparticle electron and hole excitation energies, valence bandwidths and electron affinities are generally in very good agreement with those derived from optical absorption and photoemission measurements.

Ab initiomany-body calculation of excitons in solid Ne and Ar

“…The basis used for Ne is smaller than that used previously for a GW calculation on Ne while the Ar basis is the same as used previously (basis set 2 in Ref. [35]). …”

“…Details of GW calculations as well as quasiparticle band structures along symmetry lines for Ar and Ne are given in Ref. [35]. The CRYSTAL code 38 was used to generate single-particle wave functions for Ne and Ar in an all-electron Gaussian orbital basis and the Coulomb potential was expanded in plane waves.…”

“…In this paper we present ab initio calculations of excitonic absorption spectra and correlated electron-hole wave functions for excitons in Ne and Ar. Quasiparticle band energies are calculated using the GW approximation 35 and the Bethe-Salpeter formalism 34 , which includes statically screened electron-hole attraction and exciton exchange terms, is used to calculate the optical spectrum. This is generated using matrix elements between the ground state and correlated electron-hole excited states and the longitudinal-transverse (LT) splitting of excitons is investigated.…”

Quantum Monte Carlo, density functional theory, and pair potential studies of solid neon

“…The GW band gap of 20.04 eV, calculated by Galamić-Mulaomerović and Patterson, is relatively accurate. 36 The DMC method can also be used to perform highly accurate band-gap calculations, 37,38 although we have not done this for neon.…”

Algorithmic implementation of particle-particle ladder diagram approximation to study strongly-correlated metals and semiconductors

“…Once one demands to do a better approximation to take into account the quantum fluctuations, one may consider dressing the interaction lines in the HF self-energy diagrams using random phase approximation (RPA) [8]. This extension leads to the so-called GW method [9][10][11][12][13]. Another way to improve from the HF approximation level may be done by replacing the interaction lines with particle-particle vertex functions built from ladder diagrams.…”