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papers · DMFT – Examples

Metal-insulator transition in copper oxides induced by apex displacements

Questaal News 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 · lmf · qsgw – Workshop

Many body response functions in the Questaal code

Questaal News 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›

article · qsgw · bse · ladder – news

Ladder Diagrams in QSGW

Questaal News 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›

papers · QSGW – Examples

Quasiparticle Self-Consistent GW

Questaal News 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›

papers · DMFT – Examples

QSGW + Spin-Dynamical Mean Field Theory Applied to Ni

Questaal News 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›