\texttt{turboTDDFT} -- a code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory

DOI10.1016/j.cpc.2011.04.020zbMath1259.82006OpenAlexW1981199510MaRDI QIDQ1943198

Dario Rocca, Stefano Baroni, Osman Barış Malcıoğlu, Ralph Gebauer

Publication date: 15 March 2013

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

Full work available at URL: http://www.sciencedirect.com/science/article/pii/S0010465511001512

zbMATH Keywords

Lanczos methodLiouville equationlinear responseoptical spectraquantum ESPRESSOdensity-functional perturbation theoryprogram \texttt{turboTDDFT}time-dependent density-functional theory

Mathematics Subject Classification ID

Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Interacting particle systems in time-dependent statistical mechanics (82C22) PDEs in connection with quantum mechanics (35Q40) Numerical methods for discrete and fast Fourier transforms (65T50) Parallel numerical computation (65Y05) Molecular physics (81V55) Software, source code, etc. for problems pertaining to statistical mechanics (82-04)

Related Items (7)

turboMagnon -- a code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory ⋮ \texttt{turboTDDFT} -- a code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory ⋮ Fast real-time time-dependent hybrid functional calculations with the parallel transport gauge and the adaptively compressed exchange formulation ⋮ A Structure Preserving Lanczos Algorithm for Computing the Optical Absorption Spectrum ⋮ 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 -- hybrid functionals and new algorithms within time-dependent density-functional perturbation theory ⋮ turboTDDFT

Uses Software

• LAPACK
• FFTW
• Quantum Espresso

Cites Work

• \texttt{turboTDDFT} -- a code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
• Time-dependent density functional theory
• The Lanczos Biorthogonalization Algorithm and Other Oblique Projection Methods for Solving Large Unsymmetric Systems
• Electronic Structure
• Unnamed Item

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