135 datasets found

The Random-Phase approximation (RPA) provides an appealing framework for semi-local density functional theory. In its current formulation, it is cost-effective and has a better...

The Random-Phase approximation (RPA) provides an appealing framework for semi-local density functional theory. In its current formulation, it is cost-effective and has a better...

We present an efficient procedure for constructing nonempirical hybrid functionals to accurately predict band gaps of extended systems. We determine mixing parameters by...

<p>The development of machine-learning models for atomic-scale simulations has benefitted tremendously from the large databases of materials and molecular properties...

Vertically aligned nanocomposites (VANs) films have self-assembled pillar-matrix nanostructures. Owing to their large area-to-volume ratios, interfaces in VAN films are...

Magneto-electric multipoles, which are odd under both space-inversion 𝓘 and time-reversal 𝓣 symmetries, are fundamental in understanding and characterizing magneto-electric...

We study the oxo-hexametallate Li7TaO6 with first-principles and classical molecular dynamics simulations, obtaining a low activation barrier for diffusion of ∼0.29 eV and a...

Homogenous enantioselective catalysis is nowadays the cornerstone in the manufacturing of enantiopure substances, but its technological implementation suffers from well-known...

Hydrogen boride (HB) sheets are metal-free two-dimensional materials comprising boron and hydrogen in a 1:1 stoichiometric ratio. In spite of the several advancements, the...

This record refers to a study on the electroluminescence of individual GNRs suspended between the tip of a scanning tunneling microscope (STM) and a Au(111) substrate. Emission...

We present a combined theoretical and experimental investigation of the anti-symmetric Compton profile in LiNiPO4 as a possible probe for magneto-electric toroidal moments....

The JuHemd (Jülich-Heusler-magnetic-database) is a collection of the magnetic phase transition types and transition temperatures (Tc) for experimentally documented Heusler and...

We present a numerical tool for solving the non-relativistic Kohn-Sham problem for spherically-symmetric atoms. It treats the Schrödinger equation as an integral equation...

Data includes the the ab initio molecular dynamic simulation of Li7P3S11 that was used to measure the performance of the GNNFF. The data is divided into training and testing...

We use piecewise-linear functionals to study the polaron energy landscape and hopping rates in 𝜷-Ga₂O₃, which we adopt as an example of an anisotropic material hosting multiple...

Dimensionality provides a clear fingerprint on the dispersion of infrared-active, polar-optical phonons. For these phonons, the local dipoles parametrized by the Born effective...

Landau-Lifshitz-Gilbert (LLG) spin-dynamics calculations based on the extended Heisenberg Hamiltonian is an important tool in computational materials science involving magnetic...

Rare earth ions typically exhibit larger magnetic moments than transition metal ions and thus promise the opening of a wider exchange gap in the Dirac surface states of...

Heterogeneous catalytic reactions are influenced by a subtle interplay of atomic-scale factors, ranging from the catalysts' local morphology to the presence of high adsorbate...

Thermoelectric materials, enabling direct waste-heat to electricity conversion, need to be highly electrically conducting while simultaneously thermally insulating. This is...