GPAW
Features and algorithms
Installation
Documentation
Manual
Occupation number smearing
Command-line tools
Isotropic and anisotropic hyperfine coupling paramters
Advanced topics
LCAO Mode
Parallel runs
Convergence Issues
Restart files
The residual minimization method
Orthogonalizing the wave functions
External potential
XC Functionals
Exchange and correlation functionals
Exact exchange
Range separated functionals (RSF)
RPA correlation energy
TPSS notes
vdW-DF and BEEF-vdW
libvdwxc
van der Waals correction
Quasi-non-local exchange correlation approxmation
Exact exchange
RPA correlation energy
Advanced Poisson solvers
Keldysh Green functions
Time-dependent density-functional theory (TDDFT)
Ehrenfest dynamics (TDDFT/MD) - Theory
Ehrenfest dynamics (TDDFT/MD)
Classical electrodynamics
Bethe-Salpeter Equation - Theory
Quasi-particle spectrum in the GW approximation: theory
Localised electrostatic charges in non-uniform dielectric media: Theory
Delta Self-Consistent Field
Density Of States
X-Ray Absorption Spectroscopy (XAS)
Density Mixing
Command line interface
Note on electrostatic potential
Eigenvalues of core states
Grids
Setup generation
Literature
Introduction to PAW
Utilities
Tutorials
Exercises
Atomic PAW Setups
Release notes
Contact
Frequently Asked Questions
Development
Summer schools
Workshops
Bugs!
GPAW
index
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modules
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gitlab
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page source
XC Functionals
ΒΆ
Exchange and correlation functionals
Libxc
Calculation of GGA potential
Uniform 3D grid
PAW correction
Exact exchange
Self-consistent finite-difference implementation
Non self-consistent plane-wave implementation
Range separated functionals (RSF)
Introduction
Implementation
Simple usage
Improving results
Tuning
\(\gamma\)
linear response TDDFT
RPA correlation energy
Parameters
Convergence
TPSS notes
Kinetic energy density
vdW-DF and BEEF-vdW
Doing a vdW-DF calculation
BEEF-vdW functional
libvdwxc
van der Waals correction
Calculating the S26 test set
Quasi-non-local exchange correlation approxmation
Using QNA
Documentation
v: 21.1.0
Versions
21.1.1b1 (development)
21.1.0 (latest stable)