ASE
  • About
  • Installation
  • Getting started
  • Tutorials
  • Modules
    • The Atoms object
    • The Cell object
    • Units
    • File input and output
    • Building things
    • Equation of state
    • Chemical formula type
    • Chemical symbols
    • Collections
    • The data module
    • Structure optimization
    • Molecular dynamics
    • Constraints
    • Using the spacegroup subpackage
    • Building neighbor-lists
    • Geometry tools
    • A database for atoms
    • Nudged elastic band
    • Genetic Algorithm
    • ASE’s GUI
    • Bravais lattices
    • General crystal structures and surfaces
    • Nanoparticles and clusters
    • Visualization
    • Calculators
    • Density Functional Theory
      • Brillouin zone sampling
      • Maximally localized Wannier functions
      • Density of states
      • Band gap
      • STM images
      • Bader Analysis
    • Vibration analysis
    • Phonon calculations
    • Phase diagrams and Pourbaix diagrams
    • Spectrum tools
    • Thermochemistry
    • Utillity functions and classes
    • Parallel calculations
    • Dimer method
    • The Atom object
    • Electron transport
    • QMMM
    • Legacy functionality
  • Command line tool
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  • ASE ecosystem
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ASE
index | modules | gitlab | page source

Density Functional Theory¶

  • Brillouin zone sampling
    • Monkhorst-Pack
    • Special points in the Brillouin zone
    • Brillouin zone data
    • Band path
    • Band structure
    • Interpolation
    • High symmetry paths
    • Chadi-Cohen
  • Maximally localized Wannier functions
    • Introduction
    • The Wannier class
  • Density of states
    • More details
  • Band gap
    • bandgap()
  • STM images
    • STM
  • Bader Analysis
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