Numerical examination of performance of some exchange-correlation functionals for molecules containing heavy elements

The performance of 17 exchange-correlation functionals for molecules containing heavy elements are numerically examined through four-component relativistic density DFT calculations. The examined functionals show the similar accuracy as they do for the molecules containing light elements only except for bond lengths. LDA and OP86 produce good results for bond lengths and frequencies but bad bond energies. Different functionals do not show much different performance for bond energies except LDA. BP86 and GP86 produce results with average accuracy while LYP does not perform well. Although encouraging results are obtained with functional B97GGA-1, other heavily parameterized and meta-GGA functionals do not produce impressive results.     

不用Kirchhoff-Love假设的三维弹性板二级近似理论及其边界条件

前文[1]给出了不用Kirchhoff-Love假设的三维弹性板的一级近似理论及其边界条件。这个理论有6个微分方程求解6个待定平面函数,即u₀,u_α,A₍₀₎,S_(2)α,其中有3个方程为一组求解3个待定平面函数u₀,S_(2)α,而另一组3个方程求解另外3个待定平面函数u_α,A₍₀₎.它们的边界条件和这些方程一样,可以从本问题的广义变分原理的泛函变分的驻值条件求得,当板厚h和板宽α之比h/α很小时,这种解接近于经典薄板解,当h/α值较大时(如h/α≈0.3),这种解和经典薄板解,就有较大差别。但这种差别在h/α值的什么范围内是合理的这一问题,并不清楚,为了解决这一问题,我们必须研究本问题的二级近似理论。本文是前文的继续,我们将用本问题的广义变分原理的泛函变分驻值条件,导出9个微分方程和有关边界条件,用以求解9个二级近似解的待定平面函数u₀,u_α,A₍₀₎,A₍₁₎,S_(2)α,S_(3)α,把二级近似理论解和一级近似理论以及经典理论的解相比较,就能明确一级近似理论的适用范围,这里必须指出,二级近似理论也可以分成两组方程求解,求解过程也并不过分复杂。有关符号和前文相同,这里必须指出,二级近似理论也可以分成两组方程求解,求解过程也并不过分复杂.有关符号和前文相同,这里将不再重复。     

具有内部构造安全保障体系的冗余机器系统的解的半离散化分析

对具有内部构造安全保障体系的冗余机器系统中的修复率μ(x)用初等阶梯函数方法进行逼近,并给出了系统的半离散化模型,为进一步数值计算打下基础.