密度矩阵
背景(考古学)
代数数
反应性(心理学)
分解
量子化学
计算机科学
理论计算机科学
软件
基质(化学分析)
量子化学
计算化学
量子
理论物理学
化学
数学
量子力学
物理
分子
程序设计语言
地理
有机化学
色谱法
替代医学
考古
病理
数学分析
医学
超分子化学
作者
Ernest R. Davidson,Aurora E. Clark
摘要
Abstract Population analyses have become an indispensable tool to computational chemists. Yet implementation within popular quantum chemistry software can hide the interesting philosophical choices made when partitioning the electron density into atomic contributions. There is further historical context that has significantly influenced common conceptions of chemical bonding and reactivity. This work reviews select aspects of orbital and spatial decomposition schemes of the density matrix, pointing out essential linear algebraic considerations and associated tools of shared interest to us and Prof Mayer.
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