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Elsevier, Computer Physics Communications, 8(182), p. 1744-1754

DOI: 10.1016/j.cpc.2011.04.020

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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

Journal article published in 2011 by Osman Baris Malcioglu, Ralph Gebauer, Dario Rocca, Stefano Baroni ORCID
This paper is available in a repository.
This paper is available in a repository.

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Abstract

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.