TurboEELS swMATH ID: 19956 Software Authors: Timrov, Iurii; Vast, Nathalie; Gebauer, Ralph; Baroni, Stefano Description: TurboEELS - a code for the simulation of the electron energy loss and inelastic X-ray scattering spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory. We introduce turboEELS, an implementation of the Liouville-Lanczos approach to linearized time-dependent density-functional theory, designed to simulate electron energy loss and inelastic X-ray scattering spectra in periodic solids. turboEELS is open-source software distributed under the terms of the GPL as a component of Quantum ESPRESSO. As with other components, turboEELS 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://cpc.cs.qub.ac.uk/summaries/AEXB_v1_0.html Keywords: electron energy loss spectroscopy; inelastic X-ray scattering; time-dependent density functional perturbation theory; quantum ESPRESSO; linear response; Liouville-Lanczos approach Related Software: turboTDDFT; Quantum Espresso; turboTDDFT 2.0; FFTW; LAPACK; BSEPACK; BerkeleyGW Cited in: 2 Documents all top 5 Cited by 10 Authors 1 Baroni, Stefano 1 da Jornada, Felipe H. 1 Deslippe, Jack 1 Gebauer, Ralph 1 Lin, Lin 1 Louie, Steven G. 1 Shao, Meiyue 1 Timrov, Iurii 1 Vast, Nathalie 1 Yang, Chao Cited in 2 Serials 1 Computer Physics Communications 1 SIAM Journal on Matrix Analysis and Applications Cited in 2 Fields 2 Numerical analysis (65-XX) 1 Quantum theory (81-XX) Citations by Year