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- About
- News
- Functionality
- Documentation
- Tutorials
- Tutorial Index
- 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

- Workshop ›
**3rd Daresbury Questaal school**We are pleased to announce the 3rd Daresbury Questaal school. It will take place 13-17 May 2019, at Daresbury Laboratory, UK. This is an opportunity for researchers to learn about advanced electronic structure and gain hands-on experience with Questaal's DFT/QSGW/BSE/DMFT functionality. The event is free to attend and local accommodation will be provided.**Read More›** - Examples ›
**Spin-orbit Torques in CoPt Multilayers**We have demonstrated the feasibility of calculating the spin-orbit torques in layered systems within density-functional theory, augmented by an Anderson model to treat disorder. Terms beyond the usual damping-like and ﬁeld-like torques were found. While the torques that contribute to damping are almost entirely due to spin-orbit coupling on the Pt atoms, the field-like torque does not require it.**Read More›** - Examples ›
**Metal-insulator transition in copper oxides induced by apex displacements**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.**Read More›** - Workshop ›
**Many body response functions in the Questaal code**A hands-on course highlighting Questaal's GW/DMFT/BSE capability. This is an opportunity for researchers to learn about advanced electronic structure and how to use the Questaal Suite.**Read More›** - news ›
**Frolich contribution to energy band shifts in SrTiO3**The Lambrecht group at Case Western University estimated how phonons modify the band structure in SrTiO3. Isolating the Frolich part of the electron-phonon interaction (which is the dominant contribution for highly polar compounds), they estimated the reduction in the screened coulomb interaction W, and its effect on the QSGW band structure.**Read More›** - news ›
**Ladder Diagrams in QSGW**Recently, Brian Cunningham and Myrta Gruening incorporated ladder diagrams as an extension to the RPA polarizability. Ladder diagrams significantly improve agreement with experimental dielectric response functions. The QSGW framework makes it possible to address systems whose electronic structure is poorly described within the standard perturbative GW approaches with as a starting point density-functional theory calculations. The Figure shows the real and imaginary parts of the dielectric function for Ge.**Read More›** - Examples ›
**Quasiparticle Self-Consistent GW**Metal-organic perovskite solar cells, CH3NH3PbI3 (MAPI) in particular, have attracted much attention recently because of their high power conversion efficiency and potential low cost.**Read More›** - Examples ›
**QSGW + Spin-Dynamical Mean Field Theory Applied to Ni**Density-Functional theory, while being immensely popular thanks to its simplicity, nevertheless is limited in its reliability. The QuasiParticle Self-Consistent GW approximation, while more demanding than DFT, is vastly more reliable than DFT, or GW theory based on DFT, for calculation of optical properties in weakly correlated systems.**Read More›** - Examples ›
**Principal Layer Green’s Functions**Many spintronic devices to emerge in recent years consist of spin transport through alternating, nanosized metallic layers**Read More›** - Examples ›
**Green’s Functions LMTO**A new concept for very fast electronic devices has emerged in recent years. Called JMRAM, it relies on the rotation of the phase of a Cooper pair wave function when it passes through a thin magnetic layer.**Read More›**

Questaal is a suite of programs for electronic structure simulations.