Parallel implementation of time-dependent density functional theory

W. Russell Burdick, Yousef Saad, Leeor Kronik, Igor Vasiliev, Manish Jain, James R. Chelikowsky

Research output: Contribution to journalArticle

28 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)22-42
Number of pages21
JournalComputer Physics Communications
Volume156
Issue number1
DOIs
StatePublished - Dec 1 2003

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