GPAW
  • Features and algorithms
  • Installation
  • Documentation
  • Tutorials and exercises
    • Basics and structure optimization
    • Energetics
    • Electronic structure
    • Electrostatics and -dynamics
    • Magnetic properties
    • Molecular dynamics
    • Optical response
    • Vibrational properties
      • Point group symmetry representations
      • Vibrational modes of the H2O molecule
      • Electron-phonon coupling
      • (Resonant-)Raman spectra of gas-phase water
      • Raman spectroscopy for extended systems
    • Wave functions and charge transfer
    • Local Orbitals
    • Frequently asked exercise questions
  • Atomic PAW Setups
  • Release notes
  • Contact
  • Frequently Asked Questions
  • Development
  • Summer schools
  • Workshops
  • Bugs!
GPAW
index | modules | gitlab | page source

Vibrational propertiesΒΆ

  • Point group symmetry representations
    • Example: The water molecule
  • Vibrational modes of the H2O molecule
  • Electron-phonon coupling
    • Introduction
    • Example
    • Code
  • (Resonant-)Raman spectra of gas-phase water
    • Accurate Forces from an IR calculation
    • Static Raman from polarizabilities
    • Resonant Raman: Excitations at each displacement
    • References
  • Raman spectroscopy for extended systems
    • Phonons
    • Effective Potential
    • Momentum matrix
    • Phonon mode projected electron-phonon matrix
    • Raman spectrum
Previous Next

© Copyright 2023, GPAW developers. Last updated on Thu, 23 Mar 2023 12:24:48.

Built with Sphinx using a theme provided by Read the Docs.