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- Overview
- Generating Input Files
- DFT
- Basic Introduction: Si
- Detailed Introduction: Lead Telluride
- Band Plotting
- Partial Densities-of-States and EELS
- Generating a Fermi Surface
- Extremal Points and Effective Mass
- Molecular Statics in Se
- Shear modulus, specific heat in Al
- Detailed Introduction: The input file
- lmf Basis Set and Convergence
- Adding Augmented Plane Waves
- Basis Set Optimisation
- GW
- QSGW + DMFT
- Tight Binding
- DFT-ASA
- ASA Crystal Green functions
- ASA Layer Green functions
- Physical Application
- Miscellaneous
- Workshop
The Quasiparticle Self-Consistent GW approximation is combined with Dynamical Mean Field theory (DMFT). It is shown that by varying the positions of apical oxygen atoms, a metal-insulator transition can be induced in La2CuO4. This work also shows that optical conductivity can be well predicted by the theory and shows how spin and charge susceptibilities and the superconducting pairing order parameter, vary with the apical O displacement. QSGW+DMFT provides a new approach to handle strong correlations with predictive capability greatly superior to conventional methods such as DFT+DMFT.