Electronic band gaps corrections using total energy with DFT/LDA-½ quasi-particle approximation
Sign Up to like & getrecommendations! Published in 2019 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2019.05.048
Abstract: Abstract The established modus operandi on the application of the LDA-½ quasi-particle approximation methodology is to optimize the cutoff radius of the electrostatic self-energy function, in order to be applied inside the infinite crystal model.… read more here.
Keywords: cutoff radius; band; band gaps; energy ... See more keywords
Influence of cutoff radius and tip atomic structure on energy barriers encountered during AFM tip sliding on 2D monolayers
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DOI: 10.1088/1361-6528/ad6164
Abstract: In computational studies using the Lennard–Jones (LJ) potential, the widely adopted 2.5 σ cutoff radius effectively truncates pairwise interactions across diverse systems (Santra et al 2008 J. Chem. Phys. 129 234704, Chen and Gao 2021… read more here.
Keywords: cutoff radius; cutoff; energy barriers; tip ... See more keywords