HAL will be down for maintenance from Friday, June 10 at 4pm through Monday, June 13 at 9am. More information
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 Connect in order to contact the contributor
Submitted on : Thursday, May 11, 2017 - 4:34:04 PM
Last modification on : Saturday, October 16, 2021 - 11:14:02 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

194