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. Program summary Program title: turboEELS Catalogue identifier: AEXB-v1-0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEXB-v1-0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License V 2.0 No. of lines in distributed program, including test data, etc.: 1371515 No. of bytes in distributed program, including test data, etc.: 37355712 Distribution format: tar.gz Programming language: Fortran 95. Computer: Any computer architecture. Operating system: GNU/Linux, AIX, IRIX, Mac OS X, and other UNIX-like OS's. Classification: 7.2. External routines: turboEELS is a tightly integrated component of the Quantum ESPRESSO distribution and requires the standard libraries linked by it: BLAS, LAPACK, FFTW, MPI. Nature of problem: Calculation of the electron energy loss and inelastic X-ray scattering spectra of periodic solids. Solution method: The charge-density susceptibility of a periodic system is expressed in terms of the resolvent of its Liouvillian superoperator within time-dependent density functional perturbation theory. It is calculated using non-Hermitian or pseudo-Hermitian variants of the Lanczos recursion scheme, whose implementation does not require the calculation of any virtual states. Pseudopotentials (both norm-conserving and ultrasoft) are used in conjunction with plane-wave basis sets and periodic boundary conditions. Relativistic effects (spin-orbit coupling) can be included in calculations. Restrictions: Linear-response regime. Adiabatic exchange-correlation kernels only. No hybrid functionals. Collinear spin-polarized formalism is not supported, only non-collinear spin-polarized case can be used. Spin-orbit coupling cannot be used with ultrasoft pseudopotentials. No magnetism. No Hubbard U formalism. No PAW pseudopotentials. Unusual features: No virtual orbitals are used, nor even calculated. A single Lanczos recursion gives access to the whole spectrum at fixed transferred momentum. Additional comments: The distribution file of this program can be downloaded from the Quantum ESPRESSO website: http://www.quantum-espresso.org/, and the development version of this program can be downloaded via SVN from the QE-forge website: http://qe-forge.org/gf/project/q-e/. !!!!! The distribution file for this program is over 37 Mbytes and therefore is not delivered directly when download or Email is requested. Instead a html file giving details of how the program can be obtained is sent. !!!!! Running time: From a few minutes for elemental bulk systems with a few atoms in the primitive unit cell on serial machines up to many hours on multiple processors for complex systems (e.g.; surfaces with high Miller indices) with dozens or hundreds of atoms.
|Titolo:||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|
|Autori:||Timrov, Iurii; Vast, Nathalie; Gebauer, Ralph; Baroni, Stefano|
|Data di pubblicazione:||2015|
|Digital Object Identifier (DOI):||10.1016/j.cpc.2015.05.021|
|Appare nelle tipologie:||1.1 Journal article|