Related papers: Overhauser's spin-density wave in exact-exchange s…
The discovery of high-temperature superconductivity (SC) with $T_c\approx 80$ K in the pressurized La$_3$Ni$_2$O$_{7}$ has aroused great interests. Currently, due to technical difficulties, most experiments on La$_3$Ni$_2$O$_{7}$ can only…
Unconventional density waves (UDW) are one of the ground states in metallic crystalline solids and have been speculated already in 1968. However, more focused studies on UDW started only recently, perhaps after the identification of the low…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
The recently proposed density functional theory for steady-state transport (i-DFT) is extended to include temperature gradients between the leads. Within this framework, a general and exact expression is derived for the linear Seebeck…
The spin current density functional theory (SCDFT) is the generalization of the standard DFT to treat a fermionic system embedded in the effective external field produced by the spin-orbit coupling interaction. Even in the absence of a spin…
A simple exact-exchange density-functional method for a quasi-two-dimensional electron gas with variable density is presented. An analytical expression for the exact-exchange potential with only one occupied subband is provided, without…
The exact-exchange relativistic density functional theory (Ex-RDFT) of atomic nuclei has been solved in three-dimensional lattice space for the first time. The exchange energy is treated within the framework of the orbital-dependent…
The problem of degenerate ground states of open-shell atoms is investigated in spin-restricted and unrestricted density functional theory using the exact exchange energy functional. For the spin-unrestricted case, spurious energy splittings…
Two (so-called left and right) variants of N-centered ensemble density-functional theory (DFT) [Senjean and Fromager, Phys. Rev. A 98, 022513 (2018)] are presented. Unlike the original formulation of the theory, these variants allow for the…
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…
We present analysis of the interacting quantum wire problem in the presence of magnetic field and spin-orbital interaction. We show that an interesting interplay of Zeeman and spin-orbit terms, facilitated by the electron-electron…
Exact-exchange energy density and energy density of a semilocal density functional approximation are two key ingredients for modeling the static correlation, a strongly nonlocal functional of the density, through a local hybrid functional.…
We propose a simple effective model to describe FeAs superconductors. This model is based on the assumption of a local spin-density-wave (SDW) order, with its magnetization direction allowed to fluctuate. It is shown that the long-range…
We have carried out the transient nonlinear transport measurements on the layered cobalt oxide Ca$_3$Co$_{4}$O$_9$, in which a spin density wave (SDW) transition is proposed at $T_{\rm SDW} \simeq 30$ K. We find that, below $T_{\rm SDW}$,…
For translationally invariant one-band lattice models, we exploit the ab initio knowledge of the natural orbitals to simplify reduced density matrix functional theory (RDMFT). Striking underlying features are discovered: First, within each…
A density wave (DW) is a fundamental type of long-range order in quantum matter tied to self-organization into a crystalline structure. The interplay of DW order with superfluidity can lead to complex scenarios that pose a great challenge…
The influence of intrinsic defects of 1T-TaS2 on charge density waves (CDW) is studied using scanning tunneling microscopy and spectroscopy (STM, STS), angle-resolved photoelectron spectroscopy (ARPES), and density functional theory (DFT).…
Quantum mechanical calculations of core electron binding energies (CEBEs) leading to 2p hole states are relevant to interpreting L-edge x-ray photo-electron spectroscopy (XPS), as well as higher edges. Orbital-optimized density functional…
The prominence of density functional theory (DFT) in the field of electronic structure computation stems from its ability to usefully balance accuracy and computational effort. At the base of this ability is a functional of the electron…
Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…