Large two-dimensional electronic systems: Self-consistent energies and densities at low cost
Räsänen, E., Pittalis, S., Bekcioglu, G., & Makkonen, I. (2013). Large two-dimensional electronic systems: Self-consistent energies and densities at low cost. Physical Review B, 87(3), Article 035144. https://doi.org/10.1103/PhysRevB.87.035144
Published inPhysical Review B
©2013 American Physical Society
We derive a self-consistent local variant of the Thomas-Fermi approximation for (quasi-) two-dimensional (2D) systems by localizing the Hartree term. The scheme results in an explicit orbital-free representation of the electron density and energy in terms of the external potential, the number of electrons, and the chemical potential determined upon normalization. We test the method over a variety 2D nanostructures by comparing to the Kohn-Sham 2D local-density approximation (LDA) calculations up to 600 electrons. Accurate results are obtained in view of the negligible computational cost. We also assess a local upper bound for the Hartree energy.
PublisherAmerican Physical Society
Publication in research information system
MetadataShow full item record
Showing items with similar title or keywords.
Raimondi, Francesco (University of Jyväskylä, 2011)In this thesis consisting of two publications and an overview part, a study of two aspects of energy density functionals has been performed. Firstly, we have linked the next-to-next-to-next-to-leading order nuclear ...
Gao, Yuan (University of Jyväskylä, 2015)This thesis contains two articles, in the following denoted by I and II, and an introduction to them. In Chapter 1, I present the theoretical models of nuclear structure. In Chapter 2, I introduce the basic ideas about ...
Shi, Hongbo; Koskinen, Pekka; Ramasubramaniam, Ashwin (American Chemical Society, 2017)We present a self-consistent charge density-functional tight-binding (SCC-DFTB) parametrization for PtRu alloys, which is developed by employing a training set of alloy cluster energies and forces obtained from Kohn–Sham ...
Antikainen, Saku (2016)Grafeenin löytämisen myötä kaksiulotteisten (2D) materiaalien tutkimus on edennyt huomattavasti viimeisen vuosikymmenen aikana. Myös 2D-metalleja on tutkittu, ja esimerkiksi atominpaksuinen rautakerros on onnistuttu ...
Kotimäki, Ville (University of Jyväskylä, 2013)