Kinetically balanced geometric Gaussian basis sets for relativistic atoms
Kinetically balanced geometric Gaussian basis sets for relativistic atoms
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相对论原子的动力学平衡几何高斯基组
DOI：
10.1063/1.459110
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发表时间：
1990
影响因子：
4.4
通讯作者：
E. Clementi
中科院分区：
文献类型：
--
作者：
A. Mohanty;E. Clementi
我们利用高斯函数的动力学平衡几何基集给出了多电子原子（Z= 2-86）的dirac - har树- fock （DHF）原子结构结果。如果施加大、小分量旋量之间的动力学平衡条件以及适当的束缚态轨道边界条件，则不会出现“变分坍缩”或束缚态破坏。此外，在有限大小的核模型中，原子的DHF总能量与假设点核的计算相比，使用更少的基函数，更快地收敛到数值Dirac-Fock （DF）极限。通过系统地扩展几何基集，我们得到了所有原子（Z=86）的DHF总能量在数值（DF）极限的几毫树范围内，并从上面平滑收敛。
We present Dirac–Hartree–Fock (DHF) atomic structure results for many‐electron atoms (Z=2–86) using kinetically balanced geometric basis sets of Gaussian functions. There is no ‘‘variational collapse’’ or bound failure if we impose the condition of kinetic balance between the large and the small component spinors along with proper boundary conditions for bound state orbitals. Furthermore, with a finite‐size nucleus model, the DHF total energy for atoms converges more rapidly to the numerical Dirac–Fock (DF) limit with a smaller number of basis functions than those calculations where a point nucleus is assumed. By systematically extending the geometric basis sets, we have obtained the DHF total energies for all atoms(up to Z=86) within a few millihartrees of the numerical (DF) limit, with smooth convergence from above.