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.
turboTDDFT 2.0 Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory / Ge, X. C.; Binnie, S. J.; Rocca, Dario; Gebauer, R.; Baroni, Stefano. - In: COMPUTER PHYSICS COMMUNICATIONS. - ISSN 0010-4655. - 185:7(2014), pp. 2080-2089. [10.1016/j.cpc.2014.03.005]
turboTDDFT 2.0 Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory
Rocca, Dario;Baroni, Stefano
2014-01-01
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.| File | Dimensione | Formato | |
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