Parallel implementation of time-dependent density functional theory

Abstract

We present a massively parallel implementation of time-dependent density functional theory in real space, aimed at computing optical absorption spectra of realistic systems with hundreds of atoms from first principles. We provide details of the formalism and discuss its implementation, optimization, and efficient parallelization, as well as remaining limitations, in detail. The capabilities of the code are illustrated by calculations of optical properties of hydrogenated silicon quantum dots.

Publication
Computer Physics Communications 156, 22 - 42 (2003).
Date
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