论文标题
分析通过不同DFT实施获得的AB-Initio总能量
Analysis of ab-initio total energies obtained by different DFT implementations
论文作者
论文摘要
Ab-Initio晶体结构预测取决于对竞争结构能量的准确计算。许多DFT代码都可以使用不同的方法来求解Kohn-Sham方程。我们通过比较使用三种不同方法（FL-APW，Plan-wave pseudopitients和KKR-Green的功能方法）来评估三个软件包（WIEN2K，VASP和必须）的一致性，通过比较为BCC和FCC二进制金属金属Alloys获得的相对总能量。我们专注于选择的影响，例如松饼锡$ vs. $全电力，角动量截止和其他重要的KKR参数。不同的合金系统证明对这些选择或多或少敏感，我们通过研究其潜力的角度变化来解释差异。我们的结果可以为应用KKR作为结构预测的总能量方法提供指导。
Ab-initio crystal structure prediction depends on accurate calculation of the energies of competing structures. Many DFT codes are available that utilize different approaches to solve the Kohn-Sham equation. We evaluate the consistency of three software packages (WIEN2k, VASP and MuST) that utilize three different methods (FL-APW, plane-wave pseudopotential and the KKR-Green's Function methods) by comparing the relative total energies obtained for a set of BCC and FCC binary metallic alloys. We focus on the impact of choices such as muffin-tin $vs.$ full-potential, angular momentum cutoff and other important KKR parameters. Different alloy systems prove more or less sensitive to these choices, and we explain the differences through study of the angular variation of their potentials. Our results can provide guidance in the application of KKR as a total energy method for structure prediction.
