Related papers: Overhauser's spin-density wave in exact-exchange s…

We analyze spin density waves (SDWs) in the Hubbard model on a square lattice within the framework of inhomogeneous dynamical mean field theory (iDMFT). Doping the half-filled Hubbard model results in a change of the antiferromagnetic…

Ensemble Density Functional Theory (EDFT) is a generalization of ground-state Density Functional Theory (GS DFT), which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms…

We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy…

The recently discovered FeAs-based materials exhibit a $(\pi,0)$ Spin Density Wave (SDW) in the undoped state, which gives way to superconductivity upon doping. Here we show that due to an interesting topological feature of the band…

Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…

The ground states of the two-dimensional repulsive Hubbard model are studied within the unrestricted Hartree-Fock (UHF) theory. Magnetic and charge properties are determined by systematic, large-scale, exact numerical calculations, and…

Spin-triplet topological superconductors should exhibit many unprecedented electronic properties including fractionalized electronic states relevant to quantum information processing. Although UTe$_2$ may embody such bulk topological…

Orbital-optimized density functional theory (DFT) has emerged as an alternative to time-dependent (TD) DFT capable of describing difficult excited states with significant electron density redistribution, such as charge-transfer, Rydberg,…

Time-dependent spin density functional theory (TD-SDFT) allows the theoretical description of spin and magnetization dynamics in electronic systems from first quantum mechanical principles. TD-SDFT accounts for electronic interaction…

We present systematic quantitative description of the magnetoconductance of the split-gate quantum wires. Accounting for the exchange and correlation interactions within the spin density function theory (DFT) leads to the lifting of the…

We investigate charge transfer in prototypical molecular donor-acceptor compounds using hybrid density functional theory (DFT) and the GW approximation at the perturbative level (G0W0) and at full self-consistency (sc-GW). For the systems…

Density functional theory (DFT) has greatly expanded our ability to affordably compute and understand electronic ground states, by replacing intractable {\em ab initio} calculations by models based on paradigmatic physics from high- and…

Density functional theory (DFT) is widely used to predict chemical properties, but its accuracy is limited by functional approximations and their approximate self-consistent densities. Density-corrected DFT (DC-DFT) is the study of the…

Inspired by recent discovery of metallic $d$-wave altermagnetism in KV$_2$Se$_2$O, we develop a self-consistent microscopic many-body calculation of density-wave order for an itinerant altermagnetic metal. We show that the strong $d$-wave…

We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…

We formulate a d-p multiband charge transfer model for Cu$_2$O$_5$ coupled spin ladders, relevant for Cu$_2$O$_3$ plane of Sr$_{14-x}$Ca$_x$Cu$_{24}$O$_{41}$, and solve it using Hartree-Fock approximation. The results explain that (i) the…

Motivated by the iron pnictides, we examine the spin excitations in an itinerant antiferromagnet where a spin-density wave (SDW) originates from an excitonic instability of nested electron-like and hole-like Fermi pockets. Using the random…

Nanoscale optoelectronics and molecular-electronics systems operate with current injection and nonequilibrium tunneling, phenomena that challenge consistent descriptions of the steady-state transport. The current affects the…

We provide a brief review and detailed analysis of the spin-orbit density wave (SODW), proposed as a possible explanation to the `hidden order' phase of URu2Si2. Due to the interplay between inter-orbital Coulomb interaction and spin-orbit…

A new class of orbital-dependent exchange-correlation (xc) potentials for applications in noncollinear spin-density-functional theory is developed. Starting from the optimized effective potential (OEP) formalism for the exact exchange…