COMPUTER PHYSICS COMMUNICATIONS, vol.182, no.8, pp.1744-1754, 2011 (SCI-Expanded)
Article / Article
COMPUTER PHYSICS COMMUNICATIONS
Science Citation Index Expanded (SCI-EXPANDED), Scopus
Time-dependent density-functional theory, Density-functional perturbation theory, Quantum ESPRESSO, Optical spectra, Linear response, Liouville equation, Lanczos method, LINEAR RESPONSE, APPROXIMATION, SYSTEMS, OCTOPUS, TOOL
Middle East Technical University Affiliated:
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.