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Implementation Strategies for Orbital-dependent Density Functionals

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Abstract

The development of density functional theory (DFT) has been focused primarily on two main pillars: (1) the pursuit of more accurate exchange-correlation (XC) density functionals; (2) the feasibility of computational implementation when dealing with many-body systems. In this context, this work is aimed on using one-dimensional quantum systems as theoretical laboratories to investigate the implementation of orbital functionals (OFs) of density. By definition, OFs are those which depend only implicitly on the density, via an explicit formulation in terms of Kohn-Sham orbitals. Typical examples are the XC functionals arising from the Perdew-Zunger self-interaction correction (PZSIC). Formally, via Kohn-Sham equations, the implementation of OFs must be performed by means of the optimized effective potential method (OEP), which is known by requiring an excessive computational effort even when dealing with few electrons systems. Here, we proceed a systematical investigation aiming to simplify or avoid the OEP procedure, taking as reference the implementation of the PZSIC correction applied to one-dimensional Hubbard chains.

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Acknowledgments

We thank V. L. Campo Jr. for the original version of the BA-LDA/FN code. D. Vieira thanks K. Capelle and C. A. Ullrich for introducing him to most he knows about orbital-dependent density functionals. The authors also thank the Brazilian agencies CAPES and FAPESC for the financial support.

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  1. Marsal E. Bento

    Present address: Prefeitura Municipal de Joinville, Joinville, SC, Brazil

Authors and Affiliations

  1. Departamento de Física, Universidade do Estado de Santa Catarina, Joinville, SC, Brazil

    Marsal E. Bento & Daniel Vieira

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  1. Marsal E. Bento
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  2. Daniel Vieira
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Correspondence to Daniel Vieira.

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Bento, M.E., Vieira, D. Implementation Strategies for Orbital-dependent Density Functionals. Braz J Phys 46, 636–642 (2016). https://doi.org/10.1007/s13538-016-0459-7

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