2 papers
physics.comp-ph2020
Clifford boundary conditions: a simple direct-sum evaluation of Madelung constants
Nicolas Tavernier, Gian Luigi Bendazzoli, Véronique Brumas +2
We propose a simple direct-sum method for the efficient evaluation of lattice sums in periodic solids. It consists of two main principles: i) the creation of a supercell that has t…
cond-mat.mtrl-sci2019
Accurate optical spectra of solids from pure time-dependent density-functional theory
Sarah Cavo, J. A. Berger, Pina Romaniello
We present accurate optical spectra of semiconductors and insulators within a pure Kohn-Sham time-dependent density-functional approach. In particular, we show that the onset of th…