Density functional theory (DFT) based on generalized gradient approximation (GGA) and local density approximation (LDA) was used to calculate the energy gap of a set of zigzag single-walled carbonnanotubes (SWCNT) with different diameters.
采用基于广义梯度近似(GGA)和局域密度近似(LDA)的密度泛函方法(DFT)对不同直径的一组锯齿型碳纳米管进行了能隙计算,将得到的结果相互对比并与实验数据进行对比,得到了一组单壁锯齿型碳纳米管的能带特征,发现其能隙值在0～1。
First-principles calculations within the generalized gradient approximation(GGA) are carried out on the energy gaps of both isolated zigzag SWNTs(7,0),(8,0),(9,0),(12,0) and their corresponding bundles in this paper.
本文采用基于广义梯度近似(GGA)的第一性原理方法,对锯齿型单壁碳纳米管束(7,0)、(8,0)、(9,0)、(12,0)及其相应的孤立管的能带结构和能隙进行理论计算。
The system energies and surface structures are comparatively calculated by generalized gradient approximation(GGA) and local density approximation(LDA),based on density functional theory(DFT) in k-point space with periodic boundary condition.
在周期性边界条件下的k空间中,采用局域密度近似法和广义梯度近似法,对比计算两种体系的能量和表面结构。
The electronic structure of MgB2 under pressure is investigated by using the full-potential(linearized) augmented plane-wave((L) APW) method within the generalized gradient approximation correction(GGA).
我们利用基于密度泛函理论框架下的广义梯度近似,结合全势(线性)缀加平面波方法,研究了高压下MgB2的电子结构,得到了几种压强下MgB2的电子能带结构。
Ernzerhof)method of the generalized gradient approximation theory,the absorption spectra and the dielectric constants of the zig-zag single wall carbon nanotubes(6,0)、(9,0)、(10,0)、(11,0)、(13,0)、(14,0)、(15,0)and(16,0)have been studied theoretilly.
采用广义梯度近似方法中的PBE(J。
Structures of [Tin-mH2]x(n=2～7;m=0～22;x=-1,0,+1)are optimized using the DMOl3 cluster method based on the density functional theory(DFT) under the generalized gradient approximation.
利用基于广义梯度近似的密度泛函理论,计算了小体系的[Tin–mH2]x(n=2～7;m=0～22;x=-1,0,+1)团簇。
Study of generalized gradient and its application in blind signal separation;
广义梯度及其在盲信号分离中应用的研究
A newly generalized gradient and application to optimization problems;
一类广义梯度及其在最优化中的应用
An optimal algorithm model for the electrical plug design is put forward according to the general gradient method,which is used to settle the multi-variable and non-lin- ear problems.
根据电扣机设计的两类问题和广义梯度法解决多变量、非线性约束问题的一般方法,提出了扣机电磁铁主要设计参数的优化算法。
An Interpretive Structure Model on the Grad in Generalized-grads Theory;
广义梯度理论中梯度的解释结构模型研究
A New Generalized Gradient and Applications in Optimization Problems;
一类广义梯度及其在最优化中的应用
The Exceeding Gencralized Aradient Method for Minimax Problem;
极大极小问题的超广义梯度投影算法
The Characterization of Strong-Efficient Solution of Set-Valued Vector Optimization with Generalized Gradient
用广义梯度刻画集值优化的强有效解
The Sustainable Development of Regions in Harmony: A New Perspective from the Generalized Gradient Theory;
区域可持续和谐发展的广义梯度理论论纲
A General Perturbed Gradient Projection method with Arbitrary Initial Point;
初始点任意优化问题的广义摄动梯度投影算法
Generalized Torus Harmonic Analysis of Satellite Gravity Gradients Component
卫星重力梯度分量的广义轮胎调和分析
Multi-innovation Generalized Stochastic Gradient Algorithms for Dynamical Adjusting Models
动态调节模型的多新息广义随机梯度算法
A Method of Generalized Stiffness and its Application in Calculating the Displacements of a Beam with Step Cross-section by Graphical Multiplication
广义刚度法及其在阶梯形截面梁位移图乘计算中的应用
Researches on the Plastic Strain Gradient-Dependent Generalized Plasticity Theory for Geo-Materials' Strain Localization Analysis;
岩土介质应变局部化问题的广义塑性梯度理论研究
Memory gradient method with errors and generalized Armijo step
结合广义Armijo步长搜索的带误差项的记忆梯度算法
A Generalized Super-Memory Gradient Projection Method of Strongly Sub-Feasible Directions with Strong Convergence for Nonlinear Inequality Constrained Optimization;
非线性不等式约束优化一个强收敛的广义超记忆梯度投影强次可行方向法
The Study on Industrial Grades Transfer between Guangdong and Guangxi under the CAFTA Framework;
CAFTA框架下两广产业梯度转移
On the Marine Boiler Drum Water Level Control Based on the Step Generalized Predictive Control
基于阶梯式广义预测的船用锅炉汽包水位控制
Gradient algorithm has been widely used for training the weights of feedforward neural networks.
梯度算法广泛应用于训练前馈神经网络.
Study on Green Space Landscape along Gradients in the Urban Fringe of Guangzhou City Based on GIS;
基于GIS的广州市边缘区绿地景观梯度变化研究
COUNTER-GRADIENT DEVELOPMENT STRATEGY AND DEVELOPMENT OF INFORMATION INDUSTRY IN GUANGXI;
反梯度推移战略与广西信息产业的发展
A generalized conjugate condition and related conjugate gradient methods;
一种推广的共轭性条件及相关共轭梯度法