Related papers: Proving the Perdew-Burke-Ernzerhof density functio…
Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding - when not out of reach - if high quality basis sets are used. We present a…
Bi2Se3 and Bi2Te3 are layered compounds of technological importance, being excellent thermoelectric materials as well as topological insulators. We report density functional theory calculations of the atomic, electronic and thermoelectric…
The present theoretical study focuses on the structural, electronic and thermoelectric properties of PbTe, PbSe and their ternary alloys PbSe$_{x}$Te$_{1-x}$, using the density functional theory (DFT) by the full potential linearised…
A new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed. This new functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for…
The conductance of bulk metal--insulator--metal junctions is evaluated by the Landauer formula using an \textit{ab initio} electronic structure calculated using a plane-waves basis set within density-functional theory (DFT) and beyond,…
The construction of density-functional approximations is explored by modeling the adiabatic connection em locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models…
The first principles calculations of band gaps and bulk moduli of cesium lead halide perovskite solid solutions, $CsPb(I_{1-x}Cl_x)_3$ and $CsPb(I_{1-x}Br_x)_3$, are performed at the level of general gradient approximation of the density…
BiVO3F is a promising material used in solar energy conversion systems. Here, we first report the calculated structural, electronic, and surface reaction properties using PBE and hybrid density functionals. We found it is a direct band gap…
Motivated by the resurgence of electronic and optical property design in ordered fluoride and oxyfluoride compounds, we present a density functional theory (DFT) study on 19 materials with structures, ranging from simple to complex, and…
Exchange-correlation hole is a central concept in density functional theory. It not only provides justification for an exchange-correlation energy functional, but also serves as a local ingredient in nonlocal range-separation density…
This paper presents an extension of the recently introduced planewave density interpolation (PWDI) method to the electric field integral equation (EFIE) formulation of problems of scattering and radiation by perfect electric conducting…
Data science and machine learning in materials science require large datasets of technologically relevant molecules or materials. Currently, publicly available molecular datasets with realistic molecular geometries and spectral properties…
This work presents a new class of hybrid density functional theory (DFT) approximations, incorporating nonlocal exact exchange in predefined states such as core atomic orbitals (AOs). These projected hybrid density functionals are a…
Topological insulators are bulk semiconductors that manifest in-gap massless Dirac surface states due to the topological bulk-boundary correspondence principle [1-3]. These surface states have been a subject of tremendous ongoing interest,…
The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 K and 400 K.…
Using the methodology of conditional-probability density functional theory, and several mild assumptions, we calculate the temperature-dependence of the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA). This…
We assess the performance of Tao-Mo semilocal exchange correlation (TM) functional [J. Tao and Y. Mo, Phys. Rev. Lett. 117, 073001 (2016)] using projector-augmented-wave method with the plane wave basis set in Vienna ab initio simulation…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
We present a theoretical study on the response properties to an external electric field of strongly correlated one-dimensional metals. Our investigation is based on the recently developed Bethe-Ansatz local density approximation (BALDA) to…
A self-consistent model is developed for the surface and bulk states of thin Y_{1-y}Ca_yBa_2Cu_3O_{7-\delta} (YCBCO) films. The dispersions of the chain and plane layers are modelled by tight-binding bands, and the electronic structure is…