Shannon Entropy as a Measurement of the Information in a Multiconfiguration Dirac-Fock Wavefunction
Shannon Entropy as a Measurement of the Information in a Multiconfiguration Dirac-Fock Wavefunction
复制标题
香农熵作为多配置狄拉克-福克波函数中信息的测量
DOI：
10.1088/0256-307x/32/2/023102
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发表时间：
2015-02-01
影响因子：
3.5
通讯作者：
Wan Jian-Jie
中科院分区：
文献类型：
--
作者：
Wan Jian-Jie
应用离散Shannon熵描述多组态Dirac-Fock波函数中的信息。Shannon熵的依赖性表现为增大组态空间，当有足够的组态态波函数时，Shannon熵达到饱和，即多组态Dirac-Fock方法的计算过程是一个熵饱和过程.在相同的精度水平下，最小熵的基组最能描述能量状态。此外，Shannon信息熵的突变与等电子序列的能级交叉点沿着之间还可以建立联系，这对于寻找感兴趣的能级交叉点，解释和验证X射线激光的能级反转方案是很有帮助的。
Discrete Shannon entropy is applied to describe the information in a multiconfiguration Dirac-Fock wavefunction. The dependence of Shannon entropy is shown as enlarging the configuration space and it can reach saturation when there are enough configuration state wavefunctions to obtain the convergent energy levels; that is, the calculation procedure in multiconfiguration Dirac-Fock method is an entropy saturation process. At the same accuracy level, the basis sets for the smallest entropy are best able to describe the energy state. Additionally, a connection between the sudden change of Shannon information entropies and energy level crossings along with isoelectronic sequence can be set up, which is helpful to find the energy level crossings of interest in interpreting and foreseeing the inversion scheme of energy levels for an x-ray laser.