An anisotropic functional for two-dimensional material systems
Abstract
Density function theory is the workhorse of modern electronic structure theory. However, its accuracy in practical calculations is limited by the choice of the exchange-correlation potential. In this respect, two-dimensional materials pose a special challenge, as all these materials and their heterostructures have a crucial similarity. The underlying atomic structures are strongly spatially inhomogeneous, implying that current exchange-correlation functionals, that in almost all cases are isotropic, are ill-prepared for an accurate description. We present an anisotropic screened-exchange potential, that remedies this problem and reproduces the band-gap of 2D materials as well as the piecewise linearity of the total energy with fractional occupation number.
Cite
@article{arxiv.2504.01684,
title = {An anisotropic functional for two-dimensional material systems},
author = {Michael Lorke},
journal= {arXiv preprint arXiv:2504.01684},
year = {2026}
}