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arXiv · 1402.0486

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

Xiaochuan Ge·Simon J. Binnie·Dario Rocca·Ralph Gebauer·Stefano Baroni
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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 (C$_{21}$O$_{11}$H$_{21}$) molecule using the Gaussian09 and turboTDDFT 1.0 codes.

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Xiaochuan Ge, Simon J. Binnie, Dario Rocca, Ralph Gebauer, Stefano Baroni. 2014-02-03. turboTDDFT 2.0 - Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory. https://doi.org/10.1016/j.cpc.2014.03.005

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