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turboTDDFT 2.0 Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory

Ge, X. C.
•
Binnie, S. J.
•
Rocca, Dario
altro
Baroni, Stefano
2014
  • journal article

Periodico
COMPUTER PHYSICS COMMUNICATIONS
Abstract
We present a new release of the turboTDDFT code featuring an implementation of hybrid functionals, a recently introduced pseudo-Hermitian variant of the Liouville-Lanczos approach to time-dependent density-functional perturbation theory, and a newly developed Davidson-like algorithm to compute selected interior eigenvalues/vectors of the Liouvillian super-operator. Our implementation is thoroughly validated against benchmark calculations performed on the cyanin (C21O11H21) molecule using the Gaussian 09 and turboTDDFT 1.0 codes.
DOI
10.1016/j.cpc.2014.03.005
WOS
WOS:000337768700023
Archivio
http://hdl.handle.net/20.500.11767/15045
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84901603252
https://arxiv.org/abs/1402.0486
https://www.sciencedirect.com/science/article/pii/S001046551400085X?via%3Dihub
Diritti
closed access
Soggetti
  • Davidson diagonalizat...

  • Hybrid functional

  • Lanczos recursion

  • Pseudo-Hermitian matr...

  • TDDFT

  • Settore FIS/03 - Fisi...

Web of Science© citazioni
53
Data di acquisizione
Mar 20, 2024
Visualizzazioni
5
Data di acquisizione
Apr 19, 2024
Vedi dettagli
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