Understanding doping of quantum materials
Doping mobile carriers into ordinary semiconductors such as Si, GaAs, and ZnO was the
enabling step in the electronic and optoelectronic revolutions. The recent emergence of a …
enabling step in the electronic and optoelectronic revolutions. The recent emergence of a …
The predictive power of exact constraints and appropriate norms in density functional theory
Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-
state energy and electronic spin densities of real interacting electrons in a static external …
state energy and electronic spin densities of real interacting electrons in a static external …
Pushing the frontiers of density functionals by solving the fractional electron problem
Density functional theory describes matter at the quantum level, but all popular
approximations suffer from systematic errors that arise from the violation of mathematical …
approximations suffer from systematic errors that arise from the violation of mathematical …
Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation
The recently proposed rSCAN functional [J. Chem. Phys. 2019 150, 161101] is a regularized
form of the SCAN functional [Phys. Rev. Lett. 2015 115, 036402] that improves SCAN's …
form of the SCAN functional [Phys. Rev. Lett. 2015 115, 036402] that improves SCAN's …
High-temperature topological superconductivity in twisted double-layer copper oxides
Various phenomena occur when two-dimensional materials, such as graphene or transition
metal dichalcogenides, are assembled into bilayers with a twist between the individual …
metal dichalcogenides, are assembled into bilayers with a twist between the individual …
Magnetic and f-electron effects in LaNiO2 and NdNiO2 nickelates with cuprate-like band
Recent discovery of superconductivity in the doped infinite-layer nickelates has renewed
interest in understanding the nature of high-temperature superconductivity more generally …
interest in understanding the nature of high-temperature superconductivity more generally …
Topology and symmetry in quantum materials
Interest in topological materials continues to grow unabated in view of their conceptual
novelties as well as their potential as platforms for transformational new technologies …
novelties as well as their potential as platforms for transformational new technologies …
Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories
Strong correlations within a symmetry-unbroken ground-state wavefunction can show up in
approximate density functional theory as symmetry-broken spin densities or total densities …
approximate density functional theory as symmetry-broken spin densities or total densities …
[HTML][HTML] Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals
The strongly constrained and appropriately normed (SCAN) meta-GGA exchange–
correlation functional [Sun et al., Phys. Rev. Lett. 115, 036402 (2015)] is constructed as a …
correlation functional [Sun et al., Phys. Rev. Lett. 115, 036402 (2015)] is constructed as a …
Restored strange metal phase through suppression of charge density waves in underdoped YBa2Cu3O7–δ
The normal state of optimally doped cuprates is dominated by the “strange metal” phase that
shows a linear temperature (T) dependence of the resistivity persisting down to the lowest T …
shows a linear temperature (T) dependence of the resistivity persisting down to the lowest T …