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Importance of long-ranged electron-electron interactions for the magnetic phase diagram of twisted bilayer graphene
Lennart Klebl, Zachary A. H. Goodwin, Arash A. Mostofi +2
Electron-electron interactions are intrinsically long ranged, but many models of strongly interacting electrons only take short-ranged interactions into account. Here, we present r…
Critical role of device geometry for the phase diagram of twisted bilayer graphene
Zachary A. H. Goodwin, Valerio Vitale, Fabiano Corsetti +3
The effective interaction between electrons in two-dimensional materials can be modified by their environment, enabling control of electronic correlations and phases. Here, we stud…
Attractive electron-electron interactions from internal screening in magic angle twisted bilayer graphene
Zachary A. H. Goodwin, Fabiano Corsetti, Arash A. Mostofi +1
Twisted bilayer graphene (tBLG) has recently emerged as a new platform for studying electron correlations, the strength of which can be controlled via the twist angle. Here, we stu…
Twist-angle dependence of electron correlations in moiré graphene bilayers
Zachary A. H. Goodwin, Fabiano Corsetti, Arash A. Mostofi +1
Motivated by the recent observation of correlated insulator states and unconventional superconductivity in twisted bilayer graphene, we study the dependence of electron correlation…
Linear-scaling DFT+U with full local orbital optimization
David D. O'Regan, Nicholas D. M. Hine, Mike C. Payne +1
We present an approach to the DFT+U method (Density Functional Theory + Hubbard model) within which the computational effort for calculation of ground state energies and forces sca…
Subspace representations in ab initio methods for strongly correlated systems
David D. O'Regan, Mike C. Payne, Arash A. Mostofi
We present a generalized definition of subspace occupancy matrices in ab initio methods for strongly correlated materials, such as DFT+U and DFT+DMFT, which is appropriate to the c…