Computationally-efficient semilocal approximations of density functional theory at the level of the local spin density approximation (LSDA) or generalized gradient approximation (GGA) poorly describe weak interactions. We show improved descriptions for weak bonds (without loss of accuracy for strong ones) from a newly-developed semilocal meta-GGA (MGGA), by applying it to molecules, surfaces, and solids. We argue that this improvement comes from using the right MGGA dimensionless ingredient to recognize all types of orbital overlap.

翻译：本地旋转密度近似(LSDA)或通用梯度近似(GGA)水平的密度功能理论半局部近似值对薄弱的相互作用描述不善。我们通过将其应用于分子、表面和固体,对新开发的半本地的半本地的GGA(MGGA)的薄弱债券(不丧失坚固债券的准确性)作了更好的描述。我们认为,这一改进来自使用正确的MGGA无维成分来识别所有类型的轨道重叠。