In this article, we are concerned with the global weak solutions to the 1D com- pressible viscous hydrodynamic equations with dispersion correction δ2ρ（（φ（ρ））xxφ′（ρ））x with φ（ρ） = ρα. The model co...In this article, we are concerned with the global weak solutions to the 1D com- pressible viscous hydrodynamic equations with dispersion correction δ2ρ（（φ（ρ））xxφ′（ρ））x with φ（ρ） = ρα. The model consists of viscous stabilizations because of quantum Fokker-Planck operator in the Wigner equation and is supplemented with periodic boundary and initial con- ditions. The diffusion term εuxx in the momentum equation may be interpreted as a classical conservative friction term because of particle interactions. We extend the existence result in [1] （α=1/2） to 0 〈 α ≤ 1. In addition, we perform the limit ε→0 with respect to 0 〈 α ≤1/2.展开更多
发现一种与球原子经验色散模型SAM深度契合的杂化泛函B972,组合成高精度的色散校正密度泛函B972-PFD。采用S66、S66x8和S22标准数据集以及大气氢键团簇、Adenine-Thymine的π…π堆叠、Watson-Crick氢键复合物和甲烷结合(H_2O)_(20)水...发现一种与球原子经验色散模型SAM深度契合的杂化泛函B972,组合成高精度的色散校正密度泛函B972-PFD。采用S66、S66x8和S22标准数据集以及大气氢键团簇、Adenine-Thymine的π…π堆叠、Watson-Crick氢键复合物和甲烷结合(H_2O)_(20)水簇等体系测试了B972-PFD的性能。测试结果显示:对于S66数据集B972-PFD方法的精度与Head-Gordon研究组的三个新泛函ωB97X-V、B97M-V和ωB97M-V处于同一水平,相对于CCSD(T)/CBS金质标准,结合能的RMSD小于1 k J?mol^(-1);在其它数据集的测试中,B972-PFD方法也表现出很好的计算精度。通过研究基函数效应,我们推荐Pople的6-311++G(2d,p)作为B972-PFD方法的最优性价比基组。展开更多
文摘In this article, we are concerned with the global weak solutions to the 1D com- pressible viscous hydrodynamic equations with dispersion correction δ2ρ（（φ（ρ））xxφ′（ρ））x with φ（ρ） = ρα. The model consists of viscous stabilizations because of quantum Fokker-Planck operator in the Wigner equation and is supplemented with periodic boundary and initial con- ditions. The diffusion term εuxx in the momentum equation may be interpreted as a classical conservative friction term because of particle interactions. We extend the existence result in [1] （α=1/2） to 0 〈 α ≤ 1. In addition, we perform the limit ε→0 with respect to 0 〈 α ≤1/2.
文摘发现一种与球原子经验色散模型SAM深度契合的杂化泛函B972,组合成高精度的色散校正密度泛函B972-PFD。采用S66、S66x8和S22标准数据集以及大气氢键团簇、Adenine-Thymine的π…π堆叠、Watson-Crick氢键复合物和甲烷结合(H_2O)_(20)水簇等体系测试了B972-PFD的性能。测试结果显示:对于S66数据集B972-PFD方法的精度与Head-Gordon研究组的三个新泛函ωB97X-V、B97M-V和ωB97M-V处于同一水平,相对于CCSD(T)/CBS金质标准,结合能的RMSD小于1 k J?mol^(-1);在其它数据集的测试中,B972-PFD方法也表现出很好的计算精度。通过研究基函数效应,我们推荐Pople的6-311++G(2d,p)作为B972-PFD方法的最优性价比基组。
