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

DOI10.1016/j.cpc.2015.05.021zbMath1360.81022arXiv2111.06623OpenAlexW658301530MaRDI QIDQ525664

Iurii Timrov, Ralph Gebauer, Nathalie Vast, Stefano Baroni

Publication date: 5 May 2017

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

Full work available at URL: https://arxiv.org/abs/2111.06623

zbMATH Keywords

linear responseelectron energy loss spectroscopyinelastic X-ray scatteringLiouville-Lanczos approachquantum ESPRESSOtime-dependent density functional perturbation theory

Mathematics Subject Classification ID

Parallel numerical computation (65Y05) Computational methods for problems pertaining to quantum theory (81-08) Software, source code, etc. for problems pertaining to quantum theory (81-04) Numerical algorithms for specific classes of architectures (65Y10) Inelastic and multichannel quantum scattering (81U35)

Related Items (4)

turboMagnon -- a code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory ⋮ PySCF-NAO: an efficient and flexible implementation of linear response time-dependent density functional theory with numerical atomic orbitals ⋮ 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

Uses Software

• LAPACK
• FFTW
• Quantum Espresso
• turboTDDFT
• turboTDDFT 2.0
• TurboEELS

Cites Work

• Unnamed Item
• 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
• \texttt{turboTDDFT} -- a code for the simulation of molecular 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
• A dielectric formulation of the many body problem: Application to the free electron gas
• Pseudo-Hermiticity versus PT symmetry: The necessary condition for the reality of the spectrum of a non-Hermitian Hamiltonian
• Electronic Structure

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