PyNAO

Contents:

  • Installation
  • Runing DFT calculations
  • Runing TDDFT calculations
  • GW Approximation and its implementation in PyNAO
  • Runing BSE calculations
  • Optimizations
  • Examples
    • TDDFT
      • Tutorial 1: calculate the polarizability of CH4 molecule with PySCF
      • Tutorial 2: calculate the polarizability of CH4 molecule with Siesta
      • Tutorial 3: Electron Energy Loss Spectroscopy
      • Tutorial 4: calculate the dipole moment of Ag55
      • Advanced tutorial: TDDFT with Silver cluster
      • Calculating Raman intensities
  • References
  • pynao
  • Contact
PyNAO
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  • Examples
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Examples

Collection of examples showing how to perform calculations with PyNAO.

TDDFT

  • Tutorial 1: calculate the polarizability of CH4 molecule with PySCF
  • Tutorial 2: calculate the polarizability of CH4 molecule with Siesta
  • Tutorial 3: Electron Energy Loss Spectroscopy
  • Tutorial 4: calculate the dipole moment of Ag55
  • Advanced tutorial: TDDFT with Silver cluster
  • Calculating Raman intensities
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© Copyright 2020, Marc Barbry, Peter Koval.

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