论文标题
消除APW/LAPW基集中的线性化误差：Dirac-Kohn-Sham方程
Elimination of the linearization error in APW/LAPW basis set: Dirac-Kohn-Sham equations
论文作者
论文摘要
使用局部轨道提供的灵活扩展，使用apw/lapw类型的基集使用APW/LAPW类型的基集实施相对论密度功能理论（RDFT）方程的详细说明。早期发现，使用完全相对论方法和$α$ -U作为示例，确认了APW/LAPW基础设置的高导数局部轨道（HDLO）延伸以增强DFT计算准确性的重要性。高能量局部轨道（HELO），但是对于GW计算而言，必不可少的轨道在提高DFT应用的准确性方面的效率大大降低。据表明，一种简化的相对论效应方法，即仅考虑在松饼键（MT）领域内，对于这项工作中考虑的五种材料的电子自由能，基本上基本相同的结果（与完全相对主义的方法相比）。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，我们得出的结论是，自由能的不敏感性与我们描述间质区域中相对论效应的方式与此数量的变异性质有关。
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 $α$-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.
