根据量子力学理论,波函数能够给出一个系统系全部物理量的信息,因此只要求解薛定谔方程(Schrödinger eq...
在限定正交归一的情况下求能量密度泛函的极值得到类似于Hartree-Fock equation的Kohn-Sham equation:...
电子密度是描述电子在空间中的分布情况的物理量,它是通过解决哈特里-福克方程(Hartree-Fock equation)或密度泛函方程(Kohn-Sham equation)得到的。 3.然后,根据电子密度计算分子或晶体中的范德华力。范德华力是由于电子云的瞬时极化而产生的,它可以通过计算分子或晶体中电子密度与原子核的相互作用来得到。 4.最后,...
\begin{equation}\label{3} X_{n}(0)=X_{n-1}(0)+W_{M}^{km} [x(n)-x(n-M)] \end{equation} 结构图如下所示: mSDFT的调制序列及相位修正 从上面可以看出,调制序列的相位是随索引值m变换而变换。对于当前采样时刻m,其对应的相位为 W_{M}^{km} ,而在下一个采样时刻m+1,其对应的相位...
则,方程组(1)可以简写为: such that equation groups (1) can be simply written by: x=AX => X=A^{-1}x 下面证明 A 是酉矩阵(逆矩阵为共轭转置的矩阵) The following proves that A is a unitary matrix (the inverse matrix is the conjugate transposed matrix) 设A 的共轭转置矩阵为B Let...
离子化能 Ⅱ 兰州大学2010硕士学位论文Abstract 兰州大学2010硕士学位论文 Abstract Quantum chemistry is an important and useful theory for the calculation the properties of the organic compounds by solving of Schr6dinger equation.The solving of the equation often be restricted by size of the studied ...
23、alentElectronInteractionExternal potentialHard problem to solveSchrdinger equation“Easy” problem To Solve DFTProperties of the systemNon-interacting electron(KS particle)Effective potentialxcxcEnn rnr rVrffreVv rrdr ( )( )( )()( xcVr ( )LDAGGAetc 量子力学体系的性质可以通过量子力学体系的性质...
dinger equation “Easy” problem To Solve DFT Properties of the system Non-interacting electron (KS particle) Effective potential LDA GGA etc 量子力学体系的性质可以通过求解薛定格方程(SE)进行计算(上图左边)。 但更加容易的、形式上等价的方法是求解DFT的KS方程(上图右边)。 但是准确的 Exc[n(r)] 并...
dinger equation “Easy” problem To Solve DFT Properties of the system Non-interacting electron (KS particle) Effective potential LDA GGA etc 量子力学体系的性质可以通过求解薛定格方程(SE)进行计算(上图左边)。 但更加容易的、形式上等价的方法是求解DFT的KS方程(上图右边)。 但是准确的 Exc[n(r)] 并...
DFT (Density Functional Theory) is a computational method used to calculate the electronic structure of molecules and solids. It is widely used in materials science, chemistry, and physics to study the properties and behavior of large molecular systems. In DFT, the Schrödinger equation is solved...