turboTDDFT 2.0 Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory - Université de Lorraine Access content directly
Journal Articles Computer Physics Communications Year : 2014

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

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...

Dates and versions

hal-01521317 , version 1 (11-05-2017)

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Cite

Xiaochuan Ge, Simon J. Binnie, Dario Rocca, Ralph Gebauer, Stefano Baroni. turboTDDFT 2.0 Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory. Computer Physics Communications, 2014, 185 (7), pp.2080-2089. ⟨10.1016/j.cpc.2014.03.005⟩. ⟨hal-01521317⟩
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