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
Abstract
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.
- Publication:
-
Computer Physics Communications
- Pub Date:
- November 2015
- DOI:
- 10.1016/j.cpc.2015.05.021
- arXiv:
- arXiv:2111.06623
- Bibcode:
- 2015CoPhC.196..460T
- Keywords:
-
- Electron energy loss spectroscopy;
- Inelastic X-ray scattering;
- Time-dependent density functional perturbation theory;
- Quantum ESPRESSO;
- Linear response;
- Liouville-Lanczos approach;
- Condensed Matter - Materials Science;
- Physics - Computational Physics
- E-Print:
- Comput. Phys. Commun. 196, 460 (2015)