Expectation values in two-component relativistic theories.
Expectation values in two-component relativistic theories.
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DOI：
10.1063/1.3397070
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发表时间：
2010-04
期刊：
影响因子：
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通讯作者：
Junji Seino;Wataru Uesugi;M. Hada
中科院分区：
文献类型：
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作者：
Junji Seino;Wataru Uesugi;M. Hada
我们研究了数值计算的期望值之间的等价性的四个组件的波函数和计算的两个组件的波函数所产生的无限阶道格拉斯-克罗尔（IODK）变换。在一定的近似水平下，我们用所谓的图像改变的2x2算子给出了几个闭壳层原子的期望值和。讨论了双电子库仑项的影响。数值结果表明，的精度主要取决于波函数的水平，而的精度则受到波函数和换图算子精度的影响。正如预期的那样，图像改变的运营商和IODK波函数产生基本上等效的期望值相比，由四分量Dirac型方法计算。
We examined numerically the equivalence between the expectation values calculated by the four-component wave function and those calculated by the two-component wave functions generated by the infinite-order Douglas-Kroll (IODK) transformation. We showed the expectation values and in several closed-shell atoms using the so-called picture-changed 2x2 operators at some levels of approximation. The effect of the two-electron Coulomb term was also discussed. The numerical results indicated that the accuracy of mainly depends on the level of the wave functions, while that of is affected by the accuracy of both the wave functions and the picture-changed operators. As expected, the picture-changed operators and the IODK wave functions generate essentially equivalent expectation values in comparison with those calculated by the four-component Dirac-type method.