Burdick, W.Russell ; Saad, Yousef ; Kronik, Leeor ; Vasiliev, Igor ; Jain, Manish ; Chelikowsky, James R. (2003) Parallel implementation of time-dependent density functional theory Computer Physics Communications, 156 (1). pp. 22-42. ISSN 0010-4655
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Official URL: https://doi.org/10.1016/S0010-4655(03)00413-2
Related URL: http://dx.doi.org/10.1016/S0010-4655(03)00413-2
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 140045 |
| Deposited On: | 03 Sep 2025 13:54 |
| Last Modified: | 03 Sep 2025 14:54 |
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