周期表上的投影增强波和全电子计算：结构和能量性质的比较
Projector augmented-wave and all-electron calculations across the periodic table: a comparison of structural and energetic properties
摘要：
我们构建了一个参考数据库的材料性能计算使用密度泛函理论在本地或广义梯度近似，和一个全电子或投影仪增强波（PAW）制定，验证和验证的第一性原理模拟。全电子计算使用全电势线性增强平面波方法，如在\texttt{Elk}开源代码中实现的，而PAW计算使用我们中的一些人在开源\texttt{PSlibrary}存储库和\texttt{Quantum ESPRESSO}分布中开发的数据集。我们首先计算晶格参数，体积模量，和能量差的碱金属，碱土金属，和$3d$和$4d$过渡金属在三个理想的，参考相（简单立方，面心立方，体心立方），代表一个标准化的晶体单原子固态测试。然后，如K. Lejaeghere { \it等}，[Critical Reviews in Solid State and Material Sciences 39，p 1（2014）]，我们比较了所有元素的状态方程，除了镧系元素和锕系元素，在他们的实验阶段（或者偶尔更简单，密切相关的一个）。PAW和全电子能量差和结构参数同意在大多数情况下，在几个毫电子伏/原子和百分之一的分数，分别。这种水平的协议，与以前的研究相比，还包括其他PAW和全电子数据的电子结构代码\texttt{VASP}和\texttt{WIEN2K}，并强调了目前的整体可靠性，国家的最先进的电子结构计算。与此同时，即使在简单的基本结构特性的同一公式中也会出现差异，这表明迫切需要建立验证和确认标准、参考数据集以及仔细改进所使用的计算方法。
英文摘要：
We construct a reference database of materials properties calculated using density-functional theory in the local or generalized-gradient approximation, and an all-electron or a projector augmented-wave (PAW) formulation, for verification and validation of first-principles simulations. All-electron calculations use the full-potential linearised augmented-plane wave method, as implemented in the \texttt{Elk} open-source code, while PAW calculations use the datasets developed by some of us in the open-source \texttt{PSlibrary} repository and the \texttt{Quantum ESPRESSO} distribution. We first calculate lattice parameters, bulk moduli, and energy differences for alkaline metals, alkaline earths, and $3d$ and $4d$ transition metals in three ideal, reference phases (simple cubic, fcc, and bcc), representing a standardized crystalline monoatomic solid-state test. Then, as suggested by K. Lejaeghere {\it et al.}, [Critical Reviews in Solid State and Material Sciences 39, p 1 (2014)], we compare the equations of state for all elements, except lanthanides and actinides, in their experimental phase (or occasionally a simpler, closely related one). PAW and all-electron energy differences and structural parameters agree in most cases within a few meV/atom and a fraction of a percent, respectively. This level of agreement, comparable with the previous study, includes also other PAW and all-electron data from the electronic-structure codes \texttt{VASP} and \texttt{WIEN2K}, and underscores the overall reliability of current, state-of-the-art electronic-structure calculations. At the same time, discrepancies that arise even within the same formulation for simple, fundamental structural properties point to the urgent need of establishing standards for verification and validation, reference data sets, and careful refinements of the computational approaches used.
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