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- About
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- Functionality
- Documentation
- Tutorials
- Tutorial Index
- Overview
- Generating Input Files
- DFT
- Basic Introduction: Si
- Detailed Introduction: Lead Telluride
- Detailed Introduction: The input file
- Band Plotting
- Partial Densities-of-States and EELS
- Extremal Points and Effective Mass
- Molecular Statics in Se
- Shear modulus, specific heat in Al
- lmf Basis Set and Convergence
- Adding Augmented Plane Waves
- Basis Set Optimisation
- GW
- QSGW + DMFT
- Introduction
- Setting up the DMFT loop
- Running the DMFT loop
- Issues with input and parameters
- Charge + static-magnetic contributions
- The density loop
- The maximum entropy method
- The self-energy loop and the dynamical double-counting
- Analyzing spectral functions
- QSGW+DMFT with TRIQS
- Load QSGW Hamiltoninan in python notebook
- Tight Binding
- DFT-ASA
- ASA Crystal Green functions
- ASA Layer Green functions
- Physical Application
- Miscellaneous
- Workshop
A paper describing Questaal's functionality, including its basis set, its various implementations of density-functional theory and its two tracks of many-body theory.