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

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 sele...

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Bibliographic Details
Published in:	Computer physics communications Vol. 185; no. 7; pp. 2080 - 2089
Main Authors:	Ge, Xiaochuan, Binnie, Simon J., Rocca, Dario, Gebauer, Ralph, Baroni, Stefano
Format:	Journal Article
Language:	English
Published:	Elsevier B.V 01.07.2014 Elsevier
Subjects:	Algorithms Chemical Sciences Computation Cristallography Davidson diagonalization Eigenvalues Functionals Hybrid functionals Lanczos recursion Mathematical analysis Perturbation theory Pseudo-Hermitian matrix Recursion Summaries TDDFT Davidson diagonalization Hybrid functionals Lanczos recursion Pseudo-Hermitian matrix TDDFT
ISSN:	0010-4655, 1879-2944
Online Access:	Get full text
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