turboTDDFT 2.0 - Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory
Chemical Physics
2015-06-18 v1 Materials Science
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 (COH) molecule using the Gaussian09 and turboTDDFT 1.0 codes.
Cite
@article{arxiv.1402.0486,
title = {turboTDDFT 2.0 - Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory},
author = {Xiaochuan Ge and Simon J. Binnie and Dario Rocca and Ralph Gebauer and Stefano Baroni},
journal= {arXiv preprint arXiv:1402.0486},
year = {2015}
}