arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 2011.05129physics.chem-ph
收藏

顺磁流中泛泛函的下半连续性--密度泛函理论

Lower semi-continuity of universal functional in paramagnetic current-density functional theory

Simen Kvaal, Andre Laestadius, Erik I. Tellgren, Trygve U. Helgaker

摘要:

电流密度泛函理论(CDFT)在其顺磁配方的基石被证明。在简要介绍CDFT的数学结构后,证明了CDFT约束搜索泛密度泛函的下半连续性和期望值性,即CDFT约束搜索泛密度泛函中始终存在最小化的密度矩阵。这些结果将CDFT的数学框架置于与标准DFT相同的基础上。

英文摘要:

A cornerstone of current-density functional theory (CDFT) in its paramagnetic formulation is proven. After a brief outline of the mathematical structure of CDFT, the lower semi-continuity and expectation valuedness of the CDFT constrained-search functional is proven, meaning that there is always a minimizing density matrix in the CDFT constrained-search universal density functional. These results place the mathematical framework of CDFT on the same footing as that of standard DFT.

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。

↑