GPAW
Features and algorithms
Installation
Documentation
Basic usage
Advanced topics
Spin-orbit coupling and non-collinear calculations
Advanced Poisson solvers
Classical electrodynamics
Constrained DFT (cDFT)
Delta Self-Consistent Field
DeltaCodesDFT - Comparing Solid State DFT Codes, Basis Sets and Potentials
Exact exchange
External potential
Grids
Isotropic and anisotropic hyperfine coupling paramters
LCAO Mode
Excited-State Calculations with Maximum Overlap Method and Direct Optimization
Occupation number smearing
Orbital-free Density Functional Theory (OFDFT)
RPA correlation energy
Scissors operator for LCAO mode
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
Custom convergence criteria
Theory
Introduction to GPAW internals
Command line interface
GPU
The gpaw.gpu module
Fake cupy library
CuPy enabled container objects
GPU-aware MPI
Utilities
Reports, presentations, and theses using gpaw
Tutorials and 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