Sentence examples for based on the density functional from inspiring English sources

By application of the Tight-binding method based on the density functional theory for molecular potential functions, it is possible to analyze and optimize the nucleation and layer growth mechanisms of elementary layer substrate systems.

Based on the density functional theory and nonequilibrium Green's function method, we investigate the electronic structures and thermal spin transport properties of Christmas-tree silicene nanoribbons (CSiNRs).

The calculations are performed using nonequilibrium Green's function (NEGF) formalism based on the density functional theory (DFT) as implemented in the TranSIESTA code.

The quantum transport and spin current in triangulene device under the light irradiation are investigated based on the density functional theory combined with the nonequilibrium Green's functions.

The latter consist of two approaches based on the density functional (see e.g., [28] and references therein) and wave function (ab initio) theories.

This code is based on the density functional theory [20, 21] and uses plane waves to expand the electronic wave functions.

The magnetism of phases was calculated by the first-principles based on the density functional theory.

Based on the density functional theory, the specific dipole moment values of the chromophore molecules are calculated.

Geometry optimization combined generalized gradient approximation based on the density functional theory is adopted to calculate the bulk In0.53Ga0.47As.

These properties were further investigated by first-principles calculations based on the density functional theory at the B3LYP level.

In this paper, the first-principles calculation is used based on the density functional theory (DFT) within scope of the generalized gradient approximation (GGA).