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...
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Computer Physics Communications, Elsevier, 2014, 185 (7), pp.2080-2089. 〈10.1016/j.cpc.2014.03.005〉
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https://hal.univ-lorraine.fr/hal-01521317
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Soumis le : jeudi 11 mai 2017 - 16:34:04
Dernière modification le : jeudi 15 novembre 2018 - 14:26:05

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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, Elsevier, 2014, 185 (7), pp.2080-2089. 〈10.1016/j.cpc.2014.03.005〉. 〈hal-01521317〉

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