论文标题
基于天然纺纱器
A lower scaling four-component relativistic coupled cluster method based on natural spinors
论文作者
论文摘要
我们介绍了基于冷冻的天然纺纱量的下尺度相对论耦合群集方法的理论，实现和基准结果。天然旋转器是通过基于四组分迪拉克 - 库仑汉密尔顿的相对论MP2计算的对角度降低密度矩阵的对角线来获得的。耦合簇方法中的相关能相对于在冷冻天然旋转基础上的虚拟空间的大小比从Dirac-Hartree-fock计算获得的标准规范旋转器中的相对于虚拟空间的大小更快地收敛。在冷冻的天然纺纱孔的基础上，性质的收敛性并不光滑。然而，扰动校正的包含在冷冻的天然纺纱子中相对于虚拟空间的大小使性质的融合变得平滑，并大大降低了能量和属性计算的截断误差。基于冷冻的天然纺纱群簇方法的准确性可以由单个阈值控制，并且是一个黑匣子。
We present the theory, implementation, and benchmark results for a frozen natural spinors-based lower scaling four-component relativistic coupled cluster method. The natural spinors are obtained by diagonalizing the one-body reduced density matrix from a relativistic MP2 calculation based on four-component Dirac-Coulomb Hamiltonian. The correlation energy in the coupled cluster method converges more rapidly with respect to the size of the virtual space in the frozen natural spinor basis than that observed in the standard canonical spinors obtained from the Dirac-Hartree-Fock calculation. The convergence of properties is not smooth in the frozen natural spinor basis. However, the inclusion of the perturbative correction smoothens the convergence of the properties with respect to the size of the virtual space in the frozen natural spinor basis and greatly reduces the truncation errors for both energy and properties calculations. The accuracy of the frozen natural spinor based coupled cluster methods can be controlled by a single threshold and is a black box to use.
