Achan Doug, Massa Lou, Sahni Viraht
The Graduate School of the City University of New York, 365 Fifth Avenue, New York, NY 10016.
Comput Theor Chem. 2014 May 1;1035:14-18. doi: 10.1016/j.comptc.2014.02.020. Epub 2014 Feb 28.
The Wigner high electron correlation regime is characterized in the literature by an electron-interaction energy much greater than the kinetic energy. Via the 'quantal Newtonian' first law, we discover that for a nonuniform electron density system in this regime, there is a 'quantal compression' of the kinetic energy density. The explanation of this compression provides a fundamental understanding for why the kinetic energy is a smaller fraction of the total energy relative to the same ratio in the low correlation regime. We also discover by application of quantal density functional theory, that the contribution of electron correlations to the kinetic energy - the correlation-kinetic effects - and to the total energy is very significant. We propose that in addition to a high electron-interaction energy, the Wigner regime must thus also be characterized by a high correlation-kinetic energy.
维格纳高电子关联态在文献中被描述为电子相互作用能远大于动能的状态。通过“量子牛顿”第一定律，我们发现，对于处于该状态的非均匀电子密度系统，存在动能密度的“量子压缩”。对这种压缩的解释为理解为何在低关联态中动能占总能量的比例相对较低提供了基本依据。我们还通过应用量子密度泛函理论发现，电子关联对动能的贡献——关联动能效应——以及对总能量的贡献都非常显著。我们提出，除了高电子相互作用能外，维格纳态还必须以高关联动能为特征。
