Sentence examples for use the local density from inspiring English sources

Here, we use the local density approximation (LDA) to describe electron correlation and exchange interactions because it tends to approximately compensate for the lack of treating van der Waals interactions.

A new austenitic steel alloyed with carbon + nitrogen is developed based on ab initio calculations of the electronic structure, which were carried out using the local density functional theory, and on experimental studies by means of conduction electron spin resonance.

The exchange correlation energy is calculated using the local density approximation.

Exchange and correlation potentials were included using the local density approximation of Ceperly and Alder [29].

Here, we used the local density approximation for the exchange-correlation potential [11].

We performed the first-principles calculations based on DFT using the local density approximation (LDA) and the projector augmented wave method implemented in VASP code.

The main idea in this study is the application of the non-ideal EOS for the corresponding bulk phase to an adsorbed phase, but the parameters of the EOS are modified using the local density and the mean field approximations.

The DFT calculation were carried out by using the local density approximation (LDA) and non-local gradient-corrected exchange-correlation functional (GGA) for the self-consistent total energy calculation.

The DFT calculation was carried out by using the local density approximation (LDA) and non-local gradient-corrected exchange-correlation functional (GGA) for the self-consistent total energy calculation.

It is well known that density functional theory (DFT) using the local density approximation (LDA) or the generalized gradient approximation (GGA) often severely underestimates the band gap, so it is much better to apply a hybrid functional to correct the band gap underestimation in the first-principles calculations[8 10].

This result is in excellent agreement with the values obtained previously by Bedwani et al., who calculated the same system using the local-density approximation to the exchange-correlation functional.