Department of Physics, Temple University, 1925 N 12th Street, Philadelphia, Pennsylvania 19122, USA.
Department of Chemistry, Temple University, 1901 N 13th Street, Philadelphia, Pennsylvania 19122, USA.
Nat Chem. 2016 Sep;8(9):831-6. doi: 10.1038/nchem.2535. Epub 2016 Jun 13.
One atom or molecule binds to another through various types of bond, the strengths of which range from several meV to several eV. Although some computational methods can provide accurate descriptions of all bond types, those methods are not efficient enough for many studies (for example, large systems, ab initio molecular dynamics and high-throughput searches for functional materials). Here, we show that the recently developed non-empirical strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) within the density functional theory framework predicts accurate geometries and energies of diversely bonded molecules and materials (including covalent, metallic, ionic, hydrogen and van der Waals bonds). This represents a significant improvement at comparable efficiency over its predecessors, the GGAs that currently dominate materials computation. Often, SCAN matches or improves on the accuracy of a computationally expensive hybrid functional, at almost-GGA cost. SCAN is therefore expected to have a broad impact on chemistry and materials science.
一个原子或分子通过各种类型的键与另一个原子或分子结合，这些键的强度范围从几个毫电子伏特到几个电子伏特。虽然一些计算方法可以提供对所有键类型的准确描述，但这些方法对于许多研究来说效率不够高（例如，对于大系统、从头分子动力学和功能材料的高通量搜索）。在这里，我们展示了最近在密度泛函理论框架内开发的非经验性强约束和适当归一化（SCAN）meta-广义梯度近似（meta-GGA）可以准确预测各种键合分子和材料的几何形状和能量（包括共价键、金属键、离子键、氢键和范德华键）。与目前主导材料计算的 GGAs 相比，这在相当的效率下代表了显著的改进。通常，SCAN 在几乎 GGA 成本的基础上，与计算成本高昂的混合泛函的准确性相匹配或提高。因此，SCAN 有望对化学和材料科学产生广泛影响。
