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turboTDDFT - A code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
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Date
2011-08-01
Author
Malcıoğlu, Osman Barış
Rocca, Dario
Baroni, Stefano
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We introduce turboTDDFT, an implementation of the Liouville-Lanczos approach to linearized time-dependent density-functional theory, designed to simulate the optical spectra of molecular systems made of up to several hundred atoms. turboTDDFT is open-source software distributed under the terms of the GPL as a component of QUANTUM ESPRESSO. As with other components, turboTDDFT is optimized to run on a variety of different platforms, from laptops to massively parallel architectures, using native mathematical libraries (LAPACK and FFTW) and a hierarchy of custom parallelization layers built on top of MPI.
Subject Keywords
Hardware and Architecture
,
General Physics and Astronomy
URI
https://hdl.handle.net/11511/47263
Journal
COMPUTER PHYSICS COMMUNICATIONS
DOI
https://doi.org/10.1016/j.cpc.2011.04.020
Collections
Department of Physics, Article
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O. B. Malcıoğlu, D. Rocca, and S. Baroni, “turboTDDFT - A code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory,”
COMPUTER PHYSICS COMMUNICATIONS
, pp. 1744–1754, 2011, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/47263.