Related papers: Structural diradical character
Recently, we introduced the screened-exchange range-separated hybrid (SE-RSH) functional to account for spatially dependent dielectric screening in complex materials. The SE-RSH functional has shown good performance in predicting the…
We examine the interdependence of structural and electronic properties of two substituted pyrene crystals by means of combined spectroscopic probes and density-functional theory calculations. One derivative features n-hexyl side groups,…
Chemical bonding governs how atoms interact to form compounds, thereby determining their physicochemical properties. Despite being an elusive concept, chemical bonding has led to the development of models and tools to explain and predict…
We present a systematic density functional theory study of the electronic structure of copper phthalocyanine (CuPc), using several different (semi)-local and hybrid functionals, and compare the results to experimental photoemission data. We…
Using an end-to-end differentiable implementation of the Kohn-Sham self-consistent field equations, we obtain an accurate neural network-based exchange and correlation (XC) functional of the electronic density. The functional is optimized…
It is shown that the DFT exchange and correlation functionals satisfy an expression that couples exchange and correlation functionals and functional derivatives evaluated at three different densities and for two particle numbers. This…
The way atoms attach to each other defines the function(s), e.g., mechanical, optical, electronic, of a given material. The nature of the chemical bond is, therefore, one of the most fundamental issues in materials. Both ionic interactions,…
Ab initio electronic structure methods give accurate results for small systems, but do not scale well to large systems. Chemical insight tells us that molecular functional groups will behave approximately the same way in all molecules,…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
A review of the approximations in any time-dependent density functional calculation of excitation energies is given. The single-pole approximation for the susceptibility is used to understand errors in popular approximations for the…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…
Density-functional theory simplifies many-electron calculations by approximating the exchange and correlation interactions with a one-electron operator that is a functional of the density. Hybrid functionals incorporate some amount of exact…
We have investigated the electronic, vibrational, optical, thermal and piezoelectric properties of LiNbO$_3$, LiTaO$_3$ and Li$_2$NbTaO$_6$ using the first-principles calculation based on the density functional theory. It also shows…
In the first-principles bulk-layer model the superlattice structure and polarization are determined by first-principles computation of the bulk responses of the constituents to the electrical and mechanical boundary conditions in an…
First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…
SrTiO$_3$ is a model perovskite compound with unique properties and technological relevance. At 105 K it undergoes a transition from a cubic to a tetragonal phase with characteristic antiferrodistortive rotations of the TiO$_6$ octahedra.…
Rare-earth oxides (REOs) are an important class of materials owing to their unique properties, including high ionic conductivities, large dielectric constants, and elevated melting temperatures, making them relevant to several technological…
The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multi-reference approaches…
The structural properties of additive binary hard-sphere mixtures are addressed as a follow-up of a previous paper [S. Pieprzyk et al., Phys. Rev. E 101, 012117 (2020)]. The so-called rational-function approximation method and an approach…
Electron-positron interactions have been utilized in various fields of science. Here we develop time-dependent multi-component density functional theory to study the coupled electron-positron dynamics from first principles. We prove that…