密度泛函理论中的能带终止
Band terminations in density functional theory
摘要：
在相对论平均场框架下对终止带进行了分析。结果表明，核磁提供了一个额外的结合的能量的特定的配置和这种额外的结合增加自旋和有它的{ \it最大值}正是在终止状态。这表明，终止态可以是时间奇平均场{ \it，只要其他效应可以可靠地隔离。}的一个有趣的探测。不幸的是，这些效应的可靠隔离并不那么简单：密度泛函理论的许多项都对终止态的能量有贡献，而这些项的描述中的缺陷影响了结果。重新分析了最近提出的密度泛函理论中由$ΔE$ { \it对时间奇平均场和自旋轨道相互作用的强度提供唯一和可靠的约束}给出的$N \neq Z, A\sim 44$质量区域中终态的相对能量.目前的研究表明，$ΔE$值也受到具有不同轨道角动量${\it l}$的状态的相对位置的影响，即，$d$（${\it l}=2$）和$f$（${\it l}=3$）状态的位置。这表明$ΔE$值依赖于中心势的性质。
英文摘要：
The analysis of the terminating bands has been performed in the relativistic mean field framework. It was shown that nuclear magnetism provides an additional binding to the energies of the specific configuration and this additional binding increases with spin and has its {\it maximum} exactly at the terminating state. This suggests that the terminating states can be an interesting probe of the time-odd mean fields {\it provided that other effects can be reliably isolated.} Unfortunately, a reliable isolation of these effects is not that simple: many terms of the density functional theories contribute into the energies of the terminating states and the deficiencies in the description of those terms affect the result. The recent suggestion \cite{ZSW.05} that the relative energies of the terminating states in the $N \neq Z, A\sim 44$ mass region given by $ΔE$ {\it provide unique and reliable constraints on time-odd mean fields and the strength of spin-orbit interaction} in density functional theories has been reanalyzed. The current investigation shows that the $ΔE$ value is affected also by the relative placement of the states with different orbital angular momentum ${\it l}$, namely, the placement of the $d$ (${\it l}=2$) and $f$ (${\it l}=3$) states. This indicates the dependence of the $ΔE$ value on the properties of the central potential.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
