1) density function (DFT)
密度泛涵理论(DFT)
2) density functional theory(DFT)
密度泛函理论(DFT)
1.
20 molecules of mercaptans were structural optimized and calculated by using density functional theory(DFT) at the B3LYP/6-31+G(d) level of theory.
应用密度泛函理论(DFT),在B3LYP/6-31+G(d)水平上对20硫醇的分子结构进行几何优化和量化计算。
2.
The method of B3LYP/ 6-31G* in density functional theory(DFT) was used to optimize the geometrical configuration and study the vibrational frequency of GaNm(m=2～7) and Ga2Nm(m=3～6) neutral and ion clusters.
用密度泛函理论(DFT)中的B3LYP方法,在6-31G*基组上对GaNm(m=2~7)和Ga2Nm(m=3~6)中性和阴阳离子团簇的几何结构和振动光谱进行了系统的研究。
3.
1 studies the electronic structure of tetragonal HfO2 with the plane-wave ultrasoft pseudopotential technique based on the density functional theory(DFT).
文章采用基于密度泛函理论(DFT)框架下广义梯度近似平面波超软赝势法,计算了四方晶相HfO2的电子结构。
3) Density Functional Theory (DFT)
密度泛函理论(DFT)
4) density functional theory
密度泛函理论(DFT)
1.
The electronic structure of pure Ag-doped and Ag-Al codoped wurtzite ZnO has been calculated by using first-principles ultra-soft pseudo-potential approach of the plane wave based upon the density functional theory,and the structure change, bandstructure,density of states and the influence of Ag-Al codoped wurtzite ZnO.
采用基于密度泛函理论(DFT)的第一性原理平面波超软赝势方法计算了纤锌矿ZnO,Ag掺杂和Ag-Al共掺杂ZnO晶体的电子结构,分析了Ag掺杂和Ag-Al共掺杂ZnO晶体的能带结构、电子态密度。
5) DFT
密度泛函理论(DFT)
6) density function theory(DFT)
密度泛函理论(DFT)
1.
Fully optimized calculation and frequency analysis for polyoxymethylene dimethyl ethers(PODE) were carried out using a density function theory(DFT) method at the B3LYP/6-31+G(d,p) level.
采用密度泛函理论(DFT)方法在B3LYP/6-31+G(d,p)水平上对聚甲醛二甲基醚(PODE)系列化合物进行了全优化和振动分析计算,获得了该系列化合物的最优构型及热力学函数值。
补充资料：并涵
1.广为包容。
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