Related papers: Performance of the modified Becke-Johnson potentia…
Tunnel junctions, a well-established platform for high-resolution spectroscopy of superconductors, require defect-free insulating barriers with clean engagement to metals on both sides. Extending the range of materials accessible to tunnel…
Stacking monolayer semiconductors results in moir\'e patterns that host many correlated and topological electronic phenomena, but measurements of the basic electronic structure underpinning these phenomena are scarce. Here, we investigate…
For revDSD double hybrids, the G\"orling-Levy second-order perturbation theory component is an Achilles' Heel when applied to systems with significant near-degeneracy ("static") correlation. We have explored its replacement by the direct…
The problem of coding for networks experiencing worst-case symbol errors is considered. We argue that this is a reasonable model for highly dynamic wireless network transmissions. We demonstrate that in this setup prior network…
Accurate theoretical prediction of the band offsets at interfaces of semiconductor heterostructures can often be quite challenging. Although density functional theory has been reasonably successful to carry out such calculations and…
Benchmarks that span a broad swath of chemical space, such as GMTKN55, are very useful for assessing progress in the quest for more universal DFT functionals. We find that the WTMAD2 metrics for a great number of functionals show a clear…
The reliable prediction of optical and fundamental gaps of finite size systems using density functional theory requires to account for the potential self-interaction error, which is notorious for degrading the description of charge transfer…
Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on…
For quantum error-correcting codes to be realizable, it is important that the qubits subject to the code constraints exhibit some form of limited connectivity. The works of Bravyi & Terhal (BT) and Bravyi, Poulin & Terhal (BPT) established…
We report a detailed study of the electronic structure of the MgB$_{2}$ with different lattice constants by using the full-potential linearized augmented plane wave(FPLAPW) method. It is found that the lattice parameters have great effect…
We report on constraints to the cosmological jerk parameter ($j$) and to possible variability of the fine-structure constant ($\Delta \alpha/\alpha$) based on stochastic quintessence models of dark energy, discussed by Chongchitnan and…
We test local and semi-local density functionals for the electronic exchange for a variety of systems including atoms, molecules, and atomic chains. In particular, we focus on a recent universal extension of the Becke-Johnson exchange…
The bandgap and band bowing parameter of semiconductor alloys are calculated with a fast and realistic approach. The method is a dielectric scaling approximation that is based on a scissor approximation. It adds an energy shift to the…
Precision tests of QCD perturbation theory are not readily available from experimental data. The main reasons are systematic uncertainties due to the confinement of quarks and gluons, as well as kinematical constraints which limit the…
In this communication we report the interplay of the normal electron-phonon (EP) interaction, dynamic Jahn-Teller (DJT) distortion and superconductivity in high temperature superconductors in presence of a static lattice strain. This model…
Simulating solids with quantum chemistry methods and Gaussian-type orbitals (GTOs) has been gaining popularity. Nonetheless, there are few systematic studies that assess the basis set incompleteness error (BSIE) in these GTO-based…
This paper investigates the performance of wireless systems that employ finite-blocklength channel codes for transmission and operate under queueing constraints in the form of limitations on buffer overflow probabilities. A block fading…
We report accurate, calculated electronic, transport, and bulk properties of zinc blende gallium arsenide (GaAs). Our ab-initio, non-relativistic, self-consistent calculations employed a local density approximation (LDA) potential and the…
In this paper, we establish a new bound tying together the effective length and the maximum correlation between the outputs of an arbitrary pair of Boolean functions which operate on two sequences of correlated random variables. We derive a…
We present the electronic band structure of the interfaces $YBa_2Cu_3O_7/GaAs$ (direct gap) and $YBa_2Cu_3O_7/AlAs$ (indirect gap) in different configurations calculated using the Density Functional Theory as in the Wien2k code within the…