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.
turboTDDFT - A code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory / Malcioglu, O. B.; Gebauer, R.; Rocca, D.; Baroni, S.. - In: COMPUTER PHYSICS COMMUNICATIONS. - ISSN 0010-4655. - 182:8(2011), pp. 1744-1754. [10.1016/j.cpc.2011.04.020]
turboTDDFT - A code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
Malcioglu, O. B.;Rocca, D.;Baroni, S.
2011-01-01
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.File | Dimensione | Formato | |
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Malcioglu et al. - 2011 - turboTDDFT-A code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory.pdf
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