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  • Open Access

Anisotropic functional for two-dimensional material systems

Michael Lorke*

  • *Contact author: michael.lorke@uni-due.de
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Phys. Rev. B 114, 235301 – Published 6 October, 2026

DOI: https://doi.org/10.1103/nvmp-8jqb

Abstract

Density functional theory is the workhorse of modern electronic structure theory. However, its accuracy in practical calculations is limited by the choice of the exchange-correlation functional. In this respect, two-dimensional materials pose a particular challenge because their electronic structure is characterized by strong spatial inhomogeneity. This spatial inhomogeneity is not adequately captured by conventional exchange-correlation functionals, which are predominantly based on isotropic descriptions of electronic interactions. We present an anisotropic screened-exchange functional that addresses this limitation and reproduces the band gaps of two-dimensional materials as well as the piecewise linearity of the total energy with fractional occupation.

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Outline

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Phys. Rev. B 114, 235301– Published 6 October, 2026
  • Received 11 December 2025
  • Revised 11 September 2026
  • Accepted 21 September 2026
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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