Related papers: Better Band Gaps with Asymptotically Corrected Loc…
Semi-local approximations to the density functional for the exchange-correlation energy of a many-electron system necessarily fail for lobed one-electron densities, including not only the familiar stretched densities but also the less…
By using the quantum Ising chain as a test bed and treating the spin polarization along the external transverse field as the "generalized density", we examine the performance of different levels of density functional approximations parallel…
Vacuum polarisation (VP) and electron self energy (SE) are implemented and evaluated as quantum electrodynamic (QED) corrections in a (quasi-relativistic) two-component zeroth order regular approximation (ZORA) framework. For VP, the…
Van der Waals (vdW) heterostructures consisting of Bernal bilayer graphene (BLG) and hexagonal boron nitride (hBN) are investigated. By performing first-principles calculations we capture the essential BLG band structure features for…
Electronic structure of zinc blende AlN(1-x)$Px alloy has been calculated from first principles. Structural optimisation has been performed within the framework of LDA and the band-gaps calculated with the modified Becke-Jonson (MBJLDA)…
We used our previously implemented GW approximation (GWA) based on the all-electron full-potential projector augmented wave (PAW) method to study the optical properties of small, medium and large-band-gap semiconductors: Si, GaAs, AlAs,…
We show that the inclusion of a recently found additional term of the spin polarization vector at local equilibrium which is linear in the symmetrized gradients of the velocity field, and the assumption of hadron production at constant…
The problem of error correction for Gallager's low-density parity-check codes is famously equivalent to that of computing marginal Boltzmann probabilities for an Ising-like model with multispin interactions in a non-uniform magnetic field.…
Aiming to remedy the incorrect asymptotic behavior of conventional semilocal exchange-correlation (XC) density functionals for finite systems, we propose an asymptotic correction scheme, wherein an exchange density functional whose…
Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet…
The modified local spin density functional and the related local potential for excited states is tested by employing the ionization potential theorem. The functional is constructed by splitting $k$-space. Since its functional derivative…
We present a calculation scheme for the two-loop vacuum polarization correction of order $\alpha^2$ to the Lamb shift of hydrogen-like high-Z atoms. The interaction with the external Coulomb field is taken into account to all orders in…
In this study, we employ the Wien2k code to conduct ab-initio study of a novel potential all-d-metal Heusler alloy Co$_2$MnNb. The analysis utilizes the comparison of local spin density approximations (LDA) with Perdew-Burke-Ernzerh…
Several semilocal exchange potentials usually employed in the framework of density-functional theory (DFT) are tested and compared with their exact counterpart, the exchange Optimized Effective Potential (OEP), as applied to the…
The search for high-performance spintronic materials motivates the exploration of Heusler alloys with unconventional electronic properties. Using density functional theory with Hubbard correction (DFT+$U$, $U = 4$ eV), we investigate…
An oversight of several previous local density approximation (LDA) results appears to have led to an incomplete picture of the actual capability of density functional theory (DFT), with emphasis on LDA, to describe and to predict the band…
One of the remarkable properties of the II-VI diluted magnetic semiconductor (ZnMn)Se is the giant spin splitting of the valence band states under application of the magnetic field (giant Zeeman splitting). This splitting reveals strong…
Twisted layered van-der-Waals materials often exhibit unique electronic and optical properties absent in their non-twisted counterparts. Unfortunately, predicting such properties is hindered by the difficulty in determining the atomic…
We investigated a mechanism of rectification in di-block oligomer diode molecules that have recently been synthesized and showed a pronounced asymmetry in the measured I-V spectrum. The observed rectification effect is due to the resonant…
Based on macroscopic quantum electrodynamics in linearly and causally responding media, we study the local-field corrected van der Waals potentials and forces for unpolarized ground-state atoms placed within a magnetoelectric medium of…