Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
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DOI：
10.1038/nchem.2535
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发表时间：
2016-09-01
期刊：
影响因子：
21.8
通讯作者：
Perdew, John P.
中科院分区：
文献类型：
--
作者：
Sun, Jianwei;Remsing, Richard C.;Perdew, John P.
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，其强度从几meV到几eV不等。虽然一些计算方法可以提供所有键类型的准确描述，但这些方法对于许多研究（例如，大型系统，从头算分子动力学和功能材料的高通量搜索）来说不够有效。在这里，我们表明，最近开发的非经验的强约束和适当规范（SCAN）的元广义梯度近似（元GGA）的密度泛函理论框架内预测准确的几何形状和能量的双金属键合的分子和材料（包括共价键，金属，离子，氢和货车范德华键）。这代表了与其前身（目前主导材料计算的GGA）相比效率的显著提高。通常，SCAN匹配或改进计算昂贵的混合泛函的精度，几乎是GGA成本。因此，预计SCAN将对化学和材料科学产生广泛的影响。
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.