Related papers: Exact-exchange density functional theory of the in…
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…
Quantum-electrodynamical density-functional theory (QEDFT) provides a promising avenue for exploring complex light-matter interactions in optical cavities for real materials. Similar to conventional density-functional theory, the Kohn-Sham…
The magnetic properties of the intermetallic compound FeAl are investigated using exact exchange density functional theory. This is implemented within a state of the art all-electron full potential method. We find that FeAl is magnetic with…
Motivated by the considerable importance of material properties in modern condensed matter physics research, and using techniques of the $N_{e}$ -electron systems in terms of the electron density $n_{\sigma e}\left( r\right) $ needed to…
We have performed low-temperature transport measurements on a disordered two-dimensional electron system (2DES). Features of the strong localization leading to the quantum Hall effect are observed after the 2DES undergoes a direct…
It is demonstrated that a uniform magnetic field can exactly pair the two-dimensional (2D) charged particles only for some quantized magnetic intensity values. For the particle-pair consisting of two like charges the Landau level of the…
Microscopic processes giving the energy gain and loss of a two-dimensional electron system in long-range potential fluctuations are studied theoretically at the breakdown of the quantum Hall effect in the case of even-integer filling…
To fully appreciate the impacts that the discovery of the quantum Hall effect had on electrical metrology, it may benefit the reader to cultivate a general understanding of the phenomenon. Two-dimensional electron systems can exhibit many…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density-functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…
The exchange-correlation potential experienced by an electron in the free space adjacent to a solid surface or to a low-dimensional system defines the fundamental image states and is generally important in surface- and nano-science. Here we…
Standard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly-correlated electronic systems. Partition-DFT (PDFT) is…
The construction of meta generalized gradient approximations based on the density matrix expansion (DME) is considered as one of the most accurate technique to design semilocal exchange energy functionals in two-dimensional density…
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 magnetic ground state of FeRh is highly sensitive towards the lattice constant. This, in addition to partially filled d-shells of Fe and Rh, posed a significant challenge for Density Functional Theory (DFT) calculations in the past.…
Following a recent work [E. Fromager, J. Phys. Chem. A 2025, 129, 4, 1143-1155] on the ensemble density functional theory (DFT) of excited electronic energy levels, we derive in this paper the ensuing static linear response theory, thus…
We address the researchers studying the magneto-transport properties of unconventional systems such as bulk samples and new materials or those working in the soft quantum limit. We have developed a procedure for the analysis of experimental…
We formulate an effective field theory (EFT) of coupled dark energy (DE) and dark matter (DM) interacting through energy and momentum transfers. In the DE sector, we exploit the EFT of vector-tensor theories with the presence of a preferred…
This paper studies DFT models for homogeneous 2D materials in 3D space, under a constant perpendicular magnetic field. We show how to reduce the three--dimensional energy functional to a one--dimensional one, similarly as in our previous…
The spectrum and the eigenstates of a finite 2D tight-binding electronic system, with Dirichlet boundary conditions, in magnetic field and external linear potential are studied. The eigenstates show an equipotential character and may cross…