turboTDDFT - A code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory

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Malcioglu O. B., Gebauer R., Rocca D., Baroni S.

COMPUTER PHYSICS COMMUNICATIONS, vol.182, no.8, pp.1744-1754, 2011 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 182 Issue: 8
  • Publication Date: 2011
  • Doi Number: 10.1016/j.cpc.2011.04.020
  • Journal Name: COMPUTER PHYSICS COMMUNICATIONS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1744-1754
  • Keywords: 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: No

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.