Year: 2025
Type: preprint
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.
Source: arXiv (Cornell University)
Author: Lorke, Michael
Institution: University of Duisburg-Essen
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
Funder: Deutsche Forschungsgemeinschaft
OpenAlex ID: W6979339755
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