density functional method的意思|示意
密度泛函法
density functional method的用法详解
Introduction
Density Functional Method (DFM) is a powerful and widely used method in computational chemistry. It is a quantum mechanical approach used to calculate the electronic properties of chemical systems. In this article, we will discuss the basic theory behind the density functional method and its applications in the studies of chemical systems.
What is Density Functional Method?
DFM is a quantum mechanical method used to calculate the electronic properties of chemical systems. It is based on the marginal density of the system. This marginal density can be obtained by integrating the electron density of the system with respect to energy. The DFM can be applied to study a variety of properties such as the electronic structure, the chemical bond, the energy of the system, and more.
Advantages
One of the main advantages of DFM is its ability to calculate the electronic properties of a chemical system accurately and efficiently. Because it is based on the marginal density of the system, the DFM can be used to calculate the structure of an atom or molecule with a high level of accuracy. In addition, the DFM also offers a variety of other benefits such as being able to model larger systems with a greater degree of accuracy.
Applications
DFM can be used in a variety of applications, such as predicting the stability of a chemical system, determining the optimal structure of a system, calculating the interaction energy between atoms and molecules, and more. In addition, it can also be used to calculate the properties, such as the electronic structure, of a system.
Conclusion
Density Functional Method is a powerful and widely used method in computational chemistry. It is based on the marginal density of the system and can be used to calculate a variety of properties such as electronic structure, chemical bond, energy, and more accurately and efficiently. In addition, it can also be used in a variety of applications, such as predicting the stability of a chemical system and determining the optimal structure of a system.
density functional method相关短语
1、 local density functional method 局部密度泛函法
2、 density functional method dft 混合密度泛函
3、 relativistic density functional method 相对论密度泛函理论
4、 Density functional theory method 采用密度泛函法
density functional method相关例句
The cyclopropanation reaction of ethylene with samarium (II) carbenoid was studied by means of the B3LYP hybrid density functional method.
用密度泛函B3LYP方法研究了过渡金属钐类卡宾与乙烯的环丙烷化反应的机理。
Density Functional Theory is a very useful theoretical method to study this kind of materials.
而密度泛函理论就是一种很有效的研究纳米器件的理论方法。
Fitting orthogonal polynomial method for characterizing the functional relationship between the dry density and moisture content of earth-fill in standard compaction test is presented.
提出了描述标准击实试验中土料干密度和含水量之间函数关系的拟合正交多项式方法。