天堂
密度泛函理论
原子轨道
要素(刑法)
基态
能量(信号处理)
含时密度泛函理论
体积热力学
轨道自由密度泛函理论
数学
物理
量子力学
理论物理学
电子
哲学
神学
法学
政治学
出处
期刊:Nucleation and Atmospheric Aerosols
日期:2001-01-01
被引量:1155
摘要
The ground-state energy and density of a many-electron system are often calculated by Kohn-Sham density functional theory. We describe a ladder of approximations for the exchange-correlation energy as a functional of the electron density. At the lowest rung of this ladder, the contribution to the energy from a volume element of 3-dimensional space is determined by the local density there. Higher rungs or levels incorporate increasingly complex ingredients constructed from the density or the Kohn-Sham orbitals in or around this volume element. We identify which additional exact conditions can be satisfied at each level, and discuss the extent to which the functionals at each level may be constructed without empirical input. We also discuss the research that remains to be done at the exact-exchange level, and present our “dreams of a final theory.” “Jacob left Beer-sheba and went toward Haran. He came to a certain place and stayed there for the night, because the sun had set. Taking one of the stones of the place, he put it under his head and lay down in that place. And he dreamed that there was a ladder set up on the earth, the top of it reaching to heaven; and the angels of God were ascending and descending on it.”
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