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
Exact exchange
RPA correlation energy
Advanced Poisson solvers
Keldysh Green functions
Time-dependent density-functional theory (TDDFT)
Time-propagation TDDFT
Time-propagation TDDFT with LCAO
Linear response TDDFT
Linear response TDDFT 2 - indexed version
Linear dielectric response of an extended system: theory
Induced density oscillations and electric near field from 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
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Time-dependent density-functional theory (TDDFT)
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Currently two different approaches are available:
Time-propagation TDDFT
Ground state
Optical photoabsorption spectrum
Fourier transformed density and electric near field
Time propagation
TDDFT reference manual
Time-propagation TDDFT with LCAO
Real-time propagation of LCAO functions
Example usage
General notes about basis sets
Parallelization
Modular analysis tools
Advanced tutorials
References
Linear response TDDFT
Ground state
Calculating the Omega Matrix
Extracting the spectrum
Testing convergence
Analysing the transitions
Relaxation in the excited state
Quick reference
Linear response TDDFT 2 - indexed version
Ground state
Calculating response matrix and spectrum
Restarting, recalculating and analyzing spectrum
Quick reference
Linear dielectric response of an extended system: theory
Introduction
Non-interacting density response function
Interacting density response function
Dielectric function and its relation to spectra
The f-sum rule
Optical limit (q -> 0)
Hilbert Transform
PAW terms
Induced density oscillations and electric near field from TDDFT
Time-propagation TDDFT
Linear response TDDFT (Casida’s equation)
References
Documentation
v: 21.1.0
Versions
21.1.1b1 (development)
21.1.0 (latest stable)