Related papers: Overhauser's spin-density wave in exact-exchange s…
The non-collinear spin-spiral density wave of the uniform electron gas is studied in the framework of Reduced-Density-Matrix-Functional Theory. For the Hartree-Fock approximation, which can be obtained as a limiting case of…
Studying the jellium model in the Hartree-Fock approximation, Overhauser has shown that spin density waves (SDW) can lower the energy of the Fermi gas, but it is still unknown if these SDW are actually relevant for the phase diagram. In…
In 1962, Overhauser showed that within Hartree-Fock (HF) the electron gas is unstable to a spin density wave (SDW) instability. Determining the true HF ground state has remained a challenge. Using numerical calculations for finite systems…
The conventional spin density wave (SDW) phase (Overhauser, 1962), as found in antiferromagnetic metal for example (Fawcett 1988), can be described as a condensate of particle-hole pairs with zero angular momentum, $\ell=0$, analogous to a…
We investigate the instability of layer pseudospin paramagnetic (PSP) state to the formation of pseudospin density wave (PSDW) in two-dimensional (2D) electron bilayers, analogous to the formation of Overhauser spin density wave (SDW) in a…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
Density functional theory (DFT) is a widespread and effective tool in electronic structure calculations for ground-state electron systems. Its success has prompted exploration into the use of DFT for non-collective excited states. The delta…
The Hartree-Fock ground state phase diagram of the one-dimensional Hubbard model is calculated, constrained to uniform phases, which have no charge density modulation. The allowed solutions are saturated ferromagnetism (FM), a spiral spin…
Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and…
The coexistent state of the spin density wave (SDW) and the charge density wave (CDW) in the one-dimensional systems is studied by the mean field approximation at T=0 in various electron-filling cases. We find that the coexistent state of…
We provide a full characterization of the spectral properties of spiral spin density wave (SSDW) states which emerge in one-dimensional electron systems coupled to localized magnetic moments or quantum wires with spin-orbit interactions. We…
A spin-current density-functional theory (SCDFT) is introduced, which takes into account currents of the spin-density and thus currents of the magnetization in addition to the electron density, the non-collinear spin-density, and the…
The exchange energy of an arbitrary collinear-spin many-body system in an external magnetic field is a functional of the spin-resolved charge and current densities, $E_x[n_{\uparrow},n_{\downarrow},j_{\uparrow},j_{\downarrow}]$. Within the…
The Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is…
Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scaling, we prove several fundamental exact conditions in EDFT…
In the self-consistent approximation for the two-dimensional mean-field model we found an analytic solution for the ground state with a coexisting d-wave symmetric bond ordered pair density wave (PDW) and spin (SDW) or charge (CDW) density…
Perdew et al. [Phys. Rev. Lett 49, 1691 (1982)] discovered and proved two different properties of exact Kohn-Sham density functional theory (DFT): (i) The exact total energy versus particle number is a series of linear segments between…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…