Ab initio many-body calculation of excitons in solid Ne and Ar -: art. no. 035127

Absorption spectra, exciton energy levels and wave functions for solid Ne and Ar have been calculated from first principles using many-body techniques. Electronic band structures of Ne and Ar were calculated using the GW approximation. Exciton states were calculated by diagonalizing an exciton Hamiltonian, derived from the particle-hole Green function, whose equation of motion is the Bethe-Salpeter equation. Singlet and triplet exciton series up to principal quantum number n=5 for Ne and n=3 for Ar were obtained. Binding energies and longitudinal-transverse splittings of n=1 excitons are in excellent agreement with experiment. Plots of correlated electron-hole wave functions show that the electron-hole complex is delocalized over approximately 7 a.u. in solid Ar.