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
Wave functions and charge transfer
Plotting wave functions
Kohn-Sham wavefunctions of the oxygen atom and CO molecule
Obtaining all-electron wave functions and electrostatic potential
Getting the all-electron density
Charge Analysis
Interface to Wannier90
Wannier Functions
Frequently asked exercise questions
Atomic PAW Setups
Release notes
Contact
Frequently Asked Questions
Development
Summer schools
Workshops
Bugs!
GPAW
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Wave functions and charge transfer
ΒΆ
Plotting wave functions
Creating a wave function file
Creating wave function cube files
Kohn-Sham wavefunctions of the oxygen atom and CO molecule
Obtaining all-electron wave functions and electrostatic potential
Wave functions
Electrostatic potential
Pseudo density
Getting the all-electron density
Example: NaCl
Charge Analysis
Bader
Hirshfeld
Interface to Wannier90
Wannier functions of GaAs
Fermi surface of Cu
Berry curvature and anomalous Hall conductivity of Fe
Wannier Functions