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

DOI10.1016/J.CPC.2014.11.013zbMATH Open1344.65019arXiv1406.4960OpenAlexW2033648273MaRDI QIDQ310828FDOQ310828

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

Publication date: 8 September 2016

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

Abstract: A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction. B-splines have the following advantages:(1) the associated matrix elements are sparse, (2) B-splines possess a superior treatment of derivatives, (3) B-splines are not associated with atomic positions when the geometry structure is optimized, making the geometry optimization easy to implement. With this mixed basis set we can directly calculate the total energy of the system instead of using the conventional supercell model with a slab sandwiched between vacuum regions. A generalized Lanczos-Krylov iterative method is implemented for the diagonalization of the Hamiltonian matrix. To demonstrate the present approach, we apply it to study the C(001)-(2x1) surface with the norm-conserving pseudopotential, the n-type delta-doped graphene, and graphene nanoribbon with Vanderbilts ultra-soft pseudopotentials. All the resulting electronic structures were found to be in good agreement with those obtained by the VSAP code, but with a reduced number of basis.

Full work available at URL: https://arxiv.org/abs/1406.4960

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zbMATH Keywords

B-splinesdensity functional theorylow-dimensional systemsmixed basis

Mathematics Subject Classification ID

Numerical computation using splines (65D07) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05)

Cited In (3)

• Application of van der Waals density functionals to two dimensional systems based on a mixed basis approach
• A mixed basis density functional approach for one-dimensional systems with B-splines
• ELECTRONIC STRUCTURE CALCULATIONS OF LOW-DIMENSIONAL SEMICONDUCTOR STRUCTURES USING B-SPLINE BASIS FUNCTIONS

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