Application of van der Waals density functionals to two dimensional systems based on a mixed basis approach

DOI10.1016/J.CPC.2018.12.007arXiv1712.08997OpenAlexW2963865724MaRDI QIDQ6042336FDOQ6042336

Authors: Chung-Yuan Ren, Yia-Chung Chang, Chen-Shiung Hsue 

Publication date: 10 May 2023

Published in: Computer Physics Communications (Search for Journal in Brave)

Abstract: A van der Waals (vdW) density functional was implemented in the mixed basis approach previously developed for studying two dimensional systems, in which the vdW interaction plays an important role. The basis functions here are taken to be the localized B-splines for the finite non-periodic dimension and plane waves for the two periodic directions. This approach will significantly reduce the size of the basis set, especially for large systems, and therefore is computationally efficient for the diagonalization of the Kohn-Sham Hamiltonian. We applied the present algorithm to calculate the binding energy for the two-layer graphene case and the results are consistent with data reported earlier. We also found that, due to the relatively weak vdW interaction, the charge density obtained self-consistently for the whole bi-layer graphene system is not significantly different from the simple addition of those for the two individual one-layer system, except when the interlayer separation is close enough that the strong electron-repulsion dominates. This finding suggests an efficient way to calculate the vdW interaction for large complex systems involving the Moire pattern configurations.

Full work available at URL: https://arxiv.org/abs/1712.08997

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zbMATH Keywords

DFTmixed-basis approachrigid-density modelvdW-DF functional

Mathematics Subject Classification ID

Statistical mechanics, structure of matter (82-XX) Mechanics of deformable solids (74-XX)

Cites Work

• A mixed basis density functional approach for low dimensional systems with B-splines
• A mixed basis density functional approach for one-dimensional systems with B-splines

Cited In (1)

• A functional approach to the Van der Waals interaction

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