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

DOI10.1016/J.CPC.2018.08.004MaRDI QIDQ6160300zbMATH OpenOpenAlexFDO

Authors Peter Koval, Marc Barbry, Daniel Sánchez-Portal

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

dominant product basisiterative algorithmnumerical atomic orbitalstime-dependent density functional theory

Mathematics Subject Classification ID

Computational density functional analysis in statistical mechanics (82M36)

Recommendations

• \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
• Implementation of time-dependent density functional response equations
• Efficient computation of the coupling matrix in time-dependent density functional theory
• Ab initio molecular simulations with numeric atom-centered orbitals

Cites work

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

Cited in

(1)

• DoNOF: an open-source implementation of natural-orbital-functional-based methods for quantum chemistry

This page was built for publication: PySCF-NAO: an efficient and flexible implementation of linear response time-dependent density functional theory with numerical atomic orbitals

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q6160300)