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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2011-08-01

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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

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Department of Physics, Article

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Citation Formats

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.