Skip to Main content Skip to Navigation
Journal articles

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...
Document type :
Journal articles
Complete list of metadata

https://hal.univ-lorraine.fr/hal-01521317
Contributor : Crm2 Ul <>
Submitted on : Thursday, May 11, 2017 - 4:34:04 PM
Last modification on : Thursday, February 25, 2021 - 10:00:02 AM

Links full text

Identifiers

Collections

Citation

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⟩

Share

Metrics

Record views

360