Related papers: Spin-state Gaps and Self-Interaction-Corrected Den…
The magnon Hedin's equations are derived via the Schwinger functional derivative technique, and the resulting self-consistent Green's function method is used to calculate ground state spin patterns and magnetic structure factors for…
We use the coupled cluster method implemented at high orders of approximation to study the spin-$\frac{1}{2}$ $J_{1}$--$J_{2}$ model on the triangular lattice with Heisenberg interactions between nearest-neighbour and next-nearest-neighbour…
We study the local equilibrium properties of two-dimensional electron gases at high magnetic fields in the presence of random smooth electrostatic disorder, Rashba spin-orbit coupling, and the Zeeman interaction. Using a systematic magnetic…
A comparative study by FP-LAPW calculations based on DFT within LDA, PBE-GGA, EV$_{ex}$-PW$_{co}$-GGA, and EV$_{ex}$-GGA-LDA$_{co}$ schemes is introduced for the structural and electronic properties of ScN in RS, ZB, WZ, and CsCl phases.…
In the high spin-orbit coupled Sr2IrO4, the high sensitivity of the ground state to the details of the local lattice structure shows a large potential for the manipulation of the functional properties by inducing local lattice distortions.…
We investigate pseudogap phenomena originating from pairing fluctuations in the BCS-BEC crossover regime of a two-dimensional Fermi gas in a harmonic trap. Including pairing fluctuations within a $T$-matrix theory and effects of a trap…
We investigate several spin-related phenomena in a confined two-dimensional electron gas (2DEG) using the Hartree-Fock approximation for the mutual Coulomb interaction of the electrons. The exchange term of the interaction causes a large…
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…
We show that the two-axis counter twisting interaction squeezes a coherent spin state into three states of interest in quantum information, namely, the twin-Fock state, the equally-weighted superposition state, and the state that achieves…
We study an interacting electron gas in a quantum wire within the Hartree-Fock random phase approximation. Vertex corrections to the electron spin polarizability due to the electronic exchange interaction are important giving rise to…
Atomic effective pseudopotentials enable atomistic calculations at the level of accuracy of density functional theory for semiconductor nanostructures with up to fifty thousand atoms. Since they are directly derived from ab-initio…
The Density of electronic States (DoS) of a two--dimensional square lattice with substitutional impurities is calculated in the presence of short--range electron--electron interactions. In the middle of the energy band, the Bragg…
We conduct a detailed investigation of the polaron self-interaction (pSI) error in standard approximations to the exchange-correlation (XC) functional within density-functional theory (DFT). The pSI leads to delocalization error in the…
A local moment approach is developed for the single-particle excitations of a symmetric Anderson impurity model (AIM), with a soft-gap hybridization vanishing at the Fermi level with a power law r > 0. Local moments are introduced…
Density functional theory (DFT) in chemistry and materials science aims for "chemical accuracy," but this goal is challenged by the need to approximate the exact exchange-correlation (XC) energy functional. The r$^2$SCAN, meta-generalized…
We numerically calculate the local density of states (LDOS) of a one-dimensional Mott insulator with open boundaries, which is modelled microscopically by a (extended) Hubbard chain at half filling. In the Fourier transform of the LDOS we…
Density functional theory (DFT) calculations have been performed for the high-spin (HS) and low-spin (LS) isomers of a series of iron(II) spin crossover complexes with nitrogen ligands. The calculated charge densities have been analyzed in…
To reach the full potential for the next generation of weak lensing surveys, it is necessary to mitigate the contamination of intrinsic alignments (IA) of galaxies in the observed cosmic shear signal. The self calibration (SC) of intrinsic…
Octahedral Fe$^{2+}$ molecules are particularly interesting as they often exhibit a spin-crossover transition. In spite of the many efforts aimed at assessing the performances of density functional theory for such systems, an…
The random phase approximation (RPA) is exact for the exchange energy of a many-electron ground state, but RPA makes the correlation energy too negative by about 0.5 eV/electron. That large short-range error, which tends to cancel out of…