Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value. Highly accurate energy components and potentials of Kohn-Sham density functional theory are given, as well as a useful parametrization of the critical density. The challenges for density functional approximations and the strength of correlation are also discussed.
Benchmarking and contrasting exchange-correlation functional differences in response to static correlation in unrestricted Kohn-Sham and a hybrid 1-electron reduced density matrix functional theory
Coupled Cluster Benchmark of New Density Functionals and Domain Pair Natural Orbital Methods: Mechanisms of Hydroarylation and Oxidative Coupling Catalyzed by Ru(II) Chloride Carbonyls
在目前的工作中，我们测试了几个新的功能的性能，研究的氢化芳基化和氧化偶联钌（II）氯化羰基催化的并发反应的机制。我们发现DLPNO-CCSD（T）是完全正则CCSD（T）计算的可接受的替代;最近的ω B 97 X-V和ω B 97 M-V泛函表现出比常用DFT泛函更好的性能;并且修订的DSD-PBEP 86双杂化代表了对原始的改进，即使过渡金属没有参与其参数化。
Some Observations on the Performance of the Most Recent Exchange-Correlation Functionals for the Large and Chemically Diverse GMTKN55 Benchmark
跨越广泛化学空间的基准，如GMTKN 55，对于评估寻求更通用DFT泛函的进展非常有用。我们发现，大量泛函的WTMAD 2度量显示出清晰的“Jacob's Ladder层次结构”; Head Gordon及其同事的“组合”发展策略产生了“最佳梯级”性能;随着泛函对非色散性质的描述变得更加准确，非局部色散校正的质量变得更加重要;与小的、不具代表性的基准集进行拟合会导致泛函的表现不佳;并且ω B 97 M（2）是目前最好的DFT泛函，但是revDSD-D4泛函能够使用更少的参数来达到类似的性能，并且revDOD-D4还允许缩减缩放算法。如果人们寻求一种距离分离的混合（RSH）GGA，也表现良好的光学激发能，CAM-QTP-01可能是一个可行的选择。具有部分电荷依赖性的D4色散模型似乎明显优于D3 BJ，甚至可能优于NL。如果需要双杂交而没有色散模型，noDispSD-SCAN是一个可行的选择。MOBH 35过渡金属基准的性能是不同的：最好的双杂化物具有竞争力，但不优于ω B 97 M-V，后者为混合主族过渡金属问题提供了最佳性能折衷。
Too big, too small or just right? A benchmark assessment of density functional theory for predicting the spatial extent of the electron density of small chemical systems
Critical Benchmarking of the G4(MP2) Model, the Correlation Consistent Composite Approach and Popular Density Functional Approximations on a Probabilistically Pruned Benchmark Dataset of Formation Enthalpies
Critical adsorption profiles around a sphere and a cylinder in a fluid at criticality: Local functional theory
本文研究了流体在固体球和固体柱体上的普遍临界吸附，在这种情况下会发生优先吸附。我们使用Fisher，de Gennes和Au-Yang（$[$ C. R. Acad. Sci. Paris Ser. B { \bf 287}，207（1978）$]$和$[$ Physica { \bf 101}A，255（1980）$]$）。我们计算平均序参量分布$ψ(r)$，其中$r$分别是到球心和圆柱轴的距离。所得到的微分方程$ψ(r)$是解决了精确地围绕一个球体和数值上围绕一个圆柱体。除了非常小的表面场$h_1$之外，实现了强吸附制度，其中表面序参数$ψ(a)$由$h_1$确定并且与半径$a$无关。如果$r$大大超过$a$，则$ψ(r)$在三维空间中作为球体的$r^{-(1+η)} $和圆柱体的$r^{-(1+η)/2} $衰减，其中$η$是体临界状态下序参数相关性的临界指数。
Electronically Excited States of Vitamin B12: Benchmark Calculations Including Time-Dependent Density Functional Theory and Correlated Ab Initio Methods
