Implementation Strategies for Orbital-dependent Density Functionals

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• 作者：Marsal E. Bento ; Daniel Vieira
• 关键词：Density functional theory ; Orbital ; dependent density functionals ; Self ; interaction correction ; Hubbard model
• 刊名：Brazilian Journal of Physics
• 出版年：2016
• 出版时间：December 2016
• 年：2016
• 卷：46
• 期：6
• 页码：636-642
• 全文大小：446 KB
• 刊物类别：Physics and Astronomy
• 出版者：Springer New York
• ISSN：1678-4448
• 卷排序：46

文摘

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.