Elimination of the linearization error in APW/LAPW basis set: Dirac-Kohn-Sham equations

A. Kutepov
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引用次数: 4

Abstract

A detailed account of the implementation of equations of the Relativistic Density Functional Theory (RDFT) using basis sets of APW/LAPW type with flexible extensions provided by local orbitals is given. Earlier discoveries of the importance of the High Derivative Local Orbital (HDLO) extension of APW/LAPW basis set for enhancing the accuracy of DFT calculations are confirmed using fully relativistic approach and $\alpha$-U as an example. High Energy Local Orbitals (HELO's), however indispensable for GW calculations, are considerably less efficient in enhancing the accuracy of DFT applications. It is shown, that a simplified approach to the relativistic effects, namely, considering them only inside the muffin-tin (MT) spheres, produces basically identical results (as compared to fully relativistic approach) for the electronic free energy of the five materials considered in this work. By comparing the effect of the simplified approach on the electronic free energy with its effect on the electronic kinetic energy we conclude that the insensitivity of the free energy to the way we describe the relativistic effects in the interstitial region is related to the variational property of this quantity.
APW/LAPW基集线性化误差的消除:Dirac-Kohn-Sham方程
给出了用局部轨道提供的柔性扩展的APW/LAPW型基集实现相对论密度泛函理论(RDFT)方程的详细说明。以完全相对论方法和$\alpha$-U为例,证实了APW/LAPW基集的高导数局部轨道(HDLO)扩展对提高DFT计算精度的重要性。高能局域轨道(HELO’s)虽然在GW计算中不可或缺,但在提高DFT应用的精度方面效率却相当低。结果表明,对相对论效应的简化方法,即只考虑松饼(MT)球内的相对论效应,对于本工作中所考虑的五种材料的电子自由能产生基本相同的结果(与完全相对论的方法相比)。通过比较简化方法对电子自由能的影响及其对电子动能的影响,我们得出结论,自由能对我们描述间隙区域相对论效应的方式不敏感与该量的变分性质有关。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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