PySCF-NAO: an efficient and flexible implementation of linear response time-dependent density functional theory with numerical atomic orbitals

DOI10.1016/j.cpc.2018.08.004zbMath1527.82071OpenAlexW2889414485MaRDI QIDQ6160300

Daniel Sánchez-Portal, Peter Koval, Marc Barbry

Publication date: 9 May 2023

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

Full work available at URL: https://doi.org/10.1016/j.cpc.2018.08.004

zbMATH Keywords

iterative algorithmtime-dependent density functional theorynumerical atomic orbitalsdominant product basis

Mathematics Subject Classification ID

Computational density functional analysis in statistical mechanics (82M36)

Cites Work

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• 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
• Update of spherical Bessel transform: \texttt{FFTW} and \texttt{OpenMP}
• NumSBT: a subroutine for calculating spherical Bessel transforms numerically
• Plato: A localised orbital based density functional theory code
• Ab initio molecular simulations with numeric atom-centered orbitals
• Time-Dependent Density Functional Theory
• Algorithm 842

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