Potential patchingmethod法与电荷补丁法有什么区别? 02:12 PWmat支持生物大分子结构优化和能量计算吗? 02:04 Valence force field(VFF)经典模型介绍 02:43 PWmat未来是否会开放RHO、WG等文件的格式,公布说明文档? 01:23 RPA求解介电函数的无规相近似引入了什么效应?
6.74 DFT-D2 method of Grimme 貌似和您說的vdW-D2有點差別 不知道是不是您說的 http://cms....
A scheme within density functional theory is proposed that provides a practical way to generalize to unrestricted geometries the method applied with some s... M Dion,H Rydberg,E. Schroeder,... - 《Physical Review Letters》 被引量: 2790发表: 2004年 Palladium Reagents and Catalysts: New Perspect...
DFT (Discrete Fourier Transform) is a widely used method for estimating the frequency spectrum of a signal. It is a mathematical algorithm that transforms a discrete-time signal from the time domain to the frequency domain. The DFT can be computed using various techniques, such as the Fast Fou...
This method is an attractive option because it can support high data rates and is less susceptible to interference. 可见光通信(VLC)是一种利用光传输数据的有前途的技术。VLC中的一个特定方法是使用离散傅里叶变换(DFT)预编码的符号循环光正交频分复用(OFTF)通信。这种方法是一种有吸引力的选择,因为它...
This method is based on an accurate approximation of a variational calculation. The regularly spaced mesh and meshes based on the zeros of orthogonal polynomials a... D Baye,PH Heenen - 《Journal of Physics A General Physics》 被引量: 287发表: 1986年 Nuclear energy density optimization: ...
The interaction of Li+ and Na+ with several alkyl-substituted ethenes was calculated by the DFT method. Two trends were found. The first is that, for the majority of alkenes, the cations do not bind on top of the double bond, but close to it, either towards the more- or the less-...
The unsaturated germylenoid H 2C ‗GeLiCl was studied by using the DFT method at the B3LYP/6⁃311G (d,p )level of theory.Geometry optimization calculations indicated that H 2C ‗GeLiCl had three equilibrium configurations,in which the non ⁃planar p ⁃complex was lowest in energy ...
(School of Chemistry and Material Science,Shanxi Normal University,Linfen041004,P.R.China) Abstract Structure,electronic state,and energy of semiconductor binary micro⁃clusters,Ga x P y and Ga x P-y,having eight atoms have been computed using density functional theory(DFT)method.Structural ...