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

DOI10.1016/j.cpc.2014.03.005zbMath1351.81009arXiv1402.0486OpenAlexW2017726476MaRDI QIDQ2520068

Xiaochuan Ge, Dario Rocca, Simon J. Binnie, Stefano Baroni, Ralph Gebauer

Publication date: 12 December 2016

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1402.0486

zbMATH Keywords

hybrid functionalsLanczos recursionTDDFTDavidson diagonalizationpseudo-Hermitian matrix

Mathematics Subject Classification ID

Software, source code, etc. for problems pertaining to quantum theory (81-04) Quantum dynamics and nonequilibrium statistical mechanics (general) (82C10) Molecular physics (81V55) Software, source code, etc. for problems pertaining to statistical mechanics (82-04)

Related Items

turboMagnon -- a code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory, TurboEELS -- a code for the simulation of the electron energy loss and inelastic X-ray scattering spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory, turboTDDFT 2.0

Cites Work

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• \texttt{turboTDDFT} -- a code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
• Stability conditions and nuclear rotations in the Hartree-Fock theory
• Pseudo-Hermiticity versus PT symmetry: The necessary condition for the reality of the spectrum of a non-Hermitian Hamiltonian
• Pseudo-Hermiticity versus PT-symmetry III: Equivalence of pseudo-Hermiticity and the presence of antilinear symmetries