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turboTDDFT

swMATH ID: 6833
Software Authors: Malcıoğlu, Osman Barış; Gebauer, Ralph; Rocca, Dario; Baroni, Stefano
Description: turboTDDFT – a code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory. 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 an 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.
Homepage: http://www.sciencedirect.com/science/article/pii/S0010465511001512
Keywords: time-dependent density-functional theory; density-functional perturbation theory; quantum ESPRESSO; optical spectra; linear response; Liouville equation; Lanczos method
Related Software: Quantum Espresso; FFTW; LAPACK; TurboEELS; turboTDDFT 2.0
Cited in: 2 Publications

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