1 research outputs found
Efficient calculation of the Coulomb matrix and its expansion around k=0 within the FLAPW method
We derive formulas for the Coulomb matrix within the full-potential
linearized augmented-plane-wave (FLAPW) method. The Coulomb matrix is a central
ingredient in implementations of many-body perturbation theory, such as the
Hartree-Fock and GW approximations for the electronic self-energy or the
random-phase approximation for the dielectric function. It is represented in
the mixed product basis, which combines numerical muffin-tin functions and
interstitial plane waves that are here expanded with the Rayleigh formula. The
resulting algorithm is very efficient in terms of both computational cost and
accuracy and is superior to an implementation with the Fourier transform of the
step function. In order to allow an analytic treatment of the divergence at k=0
in reciprocal space, we expand the Coulomb matrix analytically around this
point without resorting to a projection onto plane waves. We then apply a basis
transformation that diagonalizes the Coulomb matrix and confines the divergence
to a single eigenvalue. At the same time, response matrices like the dielectric
function separate into head, wings, and body with the same mathematical
properties as in a plane-wave basis. As an illustration we apply the formulas
to electron-energy-loss spectra for nickel at different k vectors including
k=0. The convergence of the spectra towards the result at k=0 is clearly seen.
Our treatment also allows to include transitions from core states that give
rise to a shallow peak at high energies and lead to good agreement with
experiment.Comment: 18 pages, 3 figure