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We propose a range-separated hybrid exchange-correlation functional to calculate solid-state material properties. The functional mixes Hartree-Fock exchange with the semilocal exchange of the meta-generalized gradient approximation…
Nowadays pseudopotential density-functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed pseudopotential tables that were built from all-electron atomic…
We perform high-throughput density functional theory (DFT) calculations for optoelectronic properties (electronic bandgap and frequency dependent dielectric function) using the OptB88vdW functional (OPT) and the Tran-Blaha modified Becke…
We report on optical properties of various polymorphs of hafnia predicted within the framework of density functional theory. The full potential linearised augmented plane wave method was employed together with the Tran-Blaha modified…
For infinite (bulk) quantum fluids of particles interacting via pairwise sufficiently smooth interactions, the Wigner-Kirkwood formalism provides a semiclassical expansion of the Boltzmann density in configuration space in even powers of…
This study presents a novel optimisation technique for atomic structure calculations using the Flexible Atomic Code, focussing on complex multielectron systems relevant to $r$-process nucleosynthesis and kilonova modelling. We introduce a…
We address the effect of band filling on the effective electron mass $m^*$ and the superconducting critical temperature $T_c$ in a electron-phonon system. We compare the vertex corrected theory with the non-crossing approximation of the…
Accurate electronic structures of the technologically important lanthanide/rare earth sesquioxides (Ln2O3, with Ln=La,...,Lu) and CeO2 have been calculated using hybrid density functionals HSE03, HSE06 and screened-exchange (sX-LDA). We…
In this paper, we address the design of high spectral-efficiency Barnes-Wall (BW) lattice codes which are amenable to low-complexity decoding in additive white Gaussian noise (AWGN) channels. We propose a new method of constructing complex…
A large panel of old and recently proposed exchange-correlation functionals belonging to rungs 1 to 4 of Jacob's ladder of density functional theory are tested (with and without a dispersion correction term) for the calculation of the…
In the classic wiretap model, Alice wishes to reliably communicate to Bob without being overheard by Eve who is eavesdropping over a degraded channel. Systems for achieving that physical layer security often rely on an error correction code…
Lewin and Lieb have recently proven several new bounds on the exchange-correlation energy that complement the Lieb-Oxford bound. We test these bounds for atoms, for slowly-varying gases, and for Hooke's atom, finding them usually less…
The DFT-1/2 method in density functional theory [L. G. Ferreira et al., Phys. Rev. B 78, 125116 (2008)] aims to provide accurate band gaps at the computational cost of semilocal calculations. The method has shown promise in a large number…
A recent study of Mejia-Rodriguez and Trickey [Phys. Rev. A 96, 052512 (2017)] showed that the deorbitalization procedure (replacing the exact Kohn-Sham kinetic-energy density by an approximate orbital-free expression) applied to…
The accuracy of applying density functional theory to noncovalent interactions is hindered by errors arising from low-density regions of interaction-induced change in the density gradient, error compensation between correlation and exchange…
The direct bandgap found in hexagonal germanium and some of its alloys with silicon allows for an optically active material within the group-IV semiconductor family with various potential technological applications. However, there remain…
In the effective-mass approximation, the step-like crystal potential of a wurtzite semiconductor heterostucture should be supplemented by Dirac delta-function heterointerface terms. They stem from the difference in the Bloch functions of…
In this paper, we present new achievability bounds on the maximal achievable rate of variable-length stop-feedback (VLSF) codes operating over a binary erasure channel (BEC) at a fixed message size $M = 2^k$. We provide new bounds for VLSF…
The Bose-Einstein correlation (BEC) in forward region ($2.0<\eta<4.8$) measured at 7 TeV in the Large Hadron Collider (LHC) by the LHCb collaboration is analyzed using two conventional formulas of different types named CF$_{\rm I}$ and…
We assess the performance of recent density functionals for the exchange-correlation energy of a nonmolecular solid, by applying accurate calculations with the GAUSSIAN, BAND, and VASP codes to a test set of 24 solid metals and non-metals.…