Related papers: Proving the Perdew-Burke-Ernzerhof density functio…
Implicit and explicit density functionals for the exchange energy in finite two-dimensional systems are developed following the approach of Becke and Roussel [Phys. Rev. A 39, 3761 (1989)]. Excellent agreement for the exchange-hole…
We investigate basic hydrogen quantities like the molecular bond length, the molecular dissociation energy and the van-der-Waals interaction in idealized situations in an effort to discern a suitable exchange-correlation functional for the…
The changes of polarizational, elastic and structural properties of mutiferroic BiFeO3 under [111] direction uniaxial stress are calculated using density functional theory within the Perdew-Burke- Ernzerhof revised for solids (PBEsol) + U…
Adsorption of the molecule CO on metallic surfaces is an important unsolved problem in Kohn-Sham density functional theory (KS-DFT). We present a detailed study of carbon monoxide adsorption on fcc (111) surfaces of 3d, 4d and 5d metals…
We use fully self-consistent GW calculations on diamond and silicon carbide to reparametrize the Heyd-Scuseria-Ernzerhof exact exchange density functional for use in band structure calculations of semiconductors and insulators. We show that…
We investigate bulk structural properties of tetravalent associating particles within the framework of classical density functional theory, building upon Wertheim's thermodynamic perturbation theory. To this end, we calculate density…
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…
Using ab initio method we have studied the structural, elastic, electronic, optical and thermodynamic properties of AlB2 and TaB2. We have used plane wave pseudopotential with generalised gradient approximation as implemented in CASTEP…
A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with density functional theory (DFT), is…
Reliable predictions of surface chemical reaction energetics require an accurate description of both chemisorption and physisorption. Here, we present an empirical approach to simultaneously optimize semi-local exchange and non-local…
Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains…
We represent the free energy functional by a diagrammatic series with tensorial coefficients indexed by powers of length scale. For hard cores, we obtain Percus' exact functional in one dimension and the Kierlik-Rosinberg form of…
We report here ab initio density functional theory (DFT) calculations of structural, elastic, Peierls stress, thermodynamic and optical properties of RRh3B (R = Y, Zr and Nb) using the plane wave psedudopotential method. The materials…
The antipolar $Pbcn$ phase of HfO$_2$ has been suggested to play an important role in the phase transition and polarization switching mechanisms in ferroelectric hafnia. In this study, we perform a comprehensive benchmark of density…
We present a new paradigm for the design of exchange-correlation functionals in density-functional theory. Electron pairs are correlated explicitly by means of the recently developed second order Bethe-Goldstone equation (BGE2) approach.…
Constructed to satisfy all known exact constraints and appropriate norms for a semilocal density functional, the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation functional has shown early promise…
We have investigated the conditions necessary to achieve stronger Cherenkov-like instability of plasma waves leading to emission in the terahertz (THz) regime for semiconductor quantum wells (QWs). The surface response function is…
We propose approximations which go beyond the local density approximation for the short-range exchange and correlation density functionals appearing in a multi-determinantal extension of the Kohn-Sham scheme. A first approximation consists…
Here we present a computational study of the thermodynamic and structural properties of bulk and confined (1,1,1,3,3-pentafuorobutane) with different lengths of the carbon backbone. The DREIDING force field model has been used in the method…
Two-dimensional (2D) materials with puckered layer morphology are promising candidates for next-generation opto-electronics devices owing to their anisotropic response to external perturbations and wide band gap tunability with the number…