nao — Numerical Atomic Orbitals

The nao module is a simple and elegant python library to perform iterative time-dependent density functional theory (TDDFT) using ground-state data from different programs,

• Siesta

• PYSCF

• OpenMX

• GPAW

• nao.tddft_iter — NAO: Iterative Time Dependent Density Functional Theory
• nao.tddft_tem — NAO: Electron Energy Loss Spectroscopy Within TDDFT
• nao.comp_spatial_distributions — NAO: Spatial Distribution Density change
• nao.examples — NAO Examples
  • Interfacing with ASE and Siesta
    • Interfacing with ASE and Siesta
      • Simple Polarizability Caculation
      • Non-Resonant Raman Spectra
  • Advanced Examples
    • nao.examples.qmd_C60 — NAO Examples: QMD C60