Cioslowski Jerzy
Institute of Physics, University of Szczecin, Wielkopolska 15, 70-451 Szczecin, Poland and Max-Planck-Institut für Physik komplexer Systeme, Nöthnitzer Str. 38, D-01187 Dresden, Germany.
J Chem Phys. 2015 Mar 21;142(11):114105. doi: 10.1063/1.4914021.
Highly accurate Coulomb, exchange, and correlation components of the electron-electron repulsion energies of the three-electron harmonium atoms in the (2)P- and (4)P+ states are obtained for 19 values of the confinement strength ω ranging from 10(-3) to 10(3). The computed data are consistent with their ω → 0 and ω → ∞ asymptotics that are given by closed-form algebraic expressions. Robust approximants that accurately reproduce the actual values of the energy components while strictly conforming to these limits are constructed, opening an avenue to stringent tests capable of predicting the performance of electronic structure methods for systems with varying extents of the dynamical and nondynamical electron correlation. The values of the correlation components, paired with the computed 1-matrices are expected to be particularly useful in the context of benchmarking of approximate density matrix functionals.
对于限制强度ω从10⁻³到10³的19个值，获得了处于(2)P和(4)P⁺态的三电子钬原子的电子 - 电子排斥能的高精度库仑、交换和关联分量。计算数据与由封闭形式代数表达式给出的ω→0和ω→∞渐近线一致。构建了稳健的近似式，在严格符合这些极限的同时准确再现能量分量的实际值，为严格测试开辟了一条途径，这种测试能够预测具有不同程度动态和非动态电子关联的系统的电子结构方法的性能。关联分量的值与计算得到的1 - 矩阵相结合，预计在近似密度矩阵泛函的基准测试中特别有用。
