The second chapter presents the Density Function Theory.
第二章介绍了密度泛函理论；
Density function theory (DFT) is employed to simulate the absorption spectrum.
本文采用密度泛函理论来模拟吸收谱。
The mechanisms dealing with the thermal decomposition of 5-nitro-1- hydrogen-tetrazole are studied by density function theory.
利用密度泛函理论研究了5-硝基-1-氢-四唑分子热分解的反应机理。
The isomerization mechanism of peroxynitrous acid (ONOOH) in the aqueous solution has been studied by using density function theory.
用密度泛函理论方法研究了过亚硝酸在水溶液中的异构化反应机理。
It was performed by adopting the first-principles calculation of plane wave ultra-soft pseudo-potential technology of based upon the Density Function Theory (DFT).
所有计算都是基于密度泛函理论(DFT)框架下的第一原理平面波超软赝势方法。
According to the relationship between auto correlation function and its spectral density, a new type of decision tree method based on signal analysis theory is proposed in this paper.
该文根据自相关函数与谱密度函数之间的对应关系，提出了一种新的基于自相关函数的决策树归纳学习算法。
Discrete formulas expressed by Gauss-quadrature are presented when determine the parameter of probability density function which is established based on maximum entropy theory.
给出确定利用最大熵原理建立的功能函数概率分布密度的待定参数时由高斯积分表达的离散化公式。
The probability density function of partial strain loading of product is defined in accordance with the relevant theory of random vibration test.
根据随机振动试验的有关理论，确定产品局部应变载荷的概率密度函数。
On the basis of the trap theory of polymer breakdown by authors, the dielectric strength is the function of the trap density, which has been demonstrated in electrical ageing of polymer.
在聚合物电老化击穿的陷阱理论中，介电强度与陷阱密度呈函数关系，这已在电老化试样上得到证实。
This paper has inspected the effect of the relative theory on the function of the bond of idoine through functional calculating of the relative density of several simple compounds containing idoine.
本文通过几个简单含碘复合物的相对论密度泛函计算，考察了相对论效应对碘键作用的影响。
Articles about the theory of "distribution function of surface charge density" are reviewed and that this theory is incorrect is argued from viewpoint of symmetry.
文摘：从对称性角度出发讨论了导体表面的电荷分布问题，并对“电荷密度分布函数”的理论作了评述。
Articles about the theory of "distribution function of surface charge density" are reviewed and that this theory is incorrect is argued from viewpoint of symmetry.
文摘：从对称性角度出发讨论了导体表面的电荷分布问题，并对“电荷密度分布函数”的理论作了评述。
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