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, cilt.182, ss.1744-1754, 2011 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 182 Konu: 8
  • Basım Tarihi: 2011
  • Doi Numarası: 10.1016/j.cpc.2011.04.020
  • Dergi Adı: COMPUTER PHYSICS COMMUNICATIONS
  • Sayfa Sayıları: ss.1744-1754

Özet

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.