Benchmarking the performance of approximate van der Waals methods for the structural and energetic properties of SiO2 and AlPO4 frameworks.
Benchmarking the performance of approximate van der Waals methods for the structural and energetic properties of SiO2 and AlPO4 frameworks.
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对 SiO2 和 AlPO4 框架的结构和能量特性的近似范德华方法的性能进行基准测试。
DOI：
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发表时间：
2019
影响因子：
4.4
通讯作者：
S. Lebègue
中科院分区：
文献类型：
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作者：
M. Fischer;W. Kim;M. Badawi;S. Lebègue
使用16种不同的方法进行密度泛函理论（DFT）计算，其中14种方法被设计为包括色散相互作用[DFT + D和van der Waals (vdW)-DF方法]，对一组含有SiO2或AlPO4成分的16种框架化合物进行了计算。这些化合物包括4种致密结构（α-石英、α-方石英及其AlPO4类似物）、8种全硅沸石和4种磷酸铝分子筛（AlPOs）。我们分析了所有系统在再现平衡结构方面的性能，并将计算的体积模量和相对稳定性与实验数据可用的化合物进行了比较。我们发现用考虑色散相互作用的泛函得到的结果比用裸广义梯度泛函得到的结果更接近实验。然而，各个方法之间的差异是相当大的，对于一个量表现良好的函数可能会给另一个量带来相当大的偏差。综上所述，包含多体色散校正的Perdew-Burke-Ernzerhof泛函和rev-vdW-DF2方法在描述SiO2和AlPO4材料方面表现出最好的性能。
Density functional theory (DFT) calculations using sixteen different approaches, fourteen of which were designed to include dispersion interactions [DFT + D and van der Waals (vdW)-DF methods], were performed for a set of sixteen framework compounds with either SiO2 or AlPO4 composition. The compounds include four dense structures (α-quartz, α-cristobalite, and their AlPO4 analogues), eight all-silica zeolites, and four aluminophosphate zeotypes (AlPOs). We analyzed the performance in reproducing the equilibrium structure for all systems, and computed bulk moduli and relative stabilities were compared to experiments for those compounds where experimental data are available. We found that the results obtained with functionals that take into account dispersive interactions are closer to experiments than those obtained with a bare generalized gradient functional. However, the variation among individual methods is considerable, and functionals that perform well for one quantity may give rather large deviations for another. Taking together the whole body of results, it appears that the Perdew-Burke-Ernzerhof functional including a many-body dispersion correction and the rev-vdW-DF2 methods present the best performance for the description of SiO2 and AlPO4 materials.
影响因子：
5.5
作者：
Sedlak, Robert;Janowski, Tomasz;Pitonak, Michal;Rezac, Jan;Pulay, Peter;Hobza, Pavel
通讯作者：
Hobza, Pavel
影响因子：
3.7
作者：
Fischer, Michael
通讯作者：
Fischer, Michael