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1)  density functional theory
密度泛函理论
1.
A density functional theory investigation of the electronic structure and ferroelectric phase transition of BaTiO_3 and PbTiO_3;
钛酸铅及钛酸钡的电子结构和铁电相变的密度泛函理论研究
2.
A density functional theory study of CO chemisorption on Pt (111);
CO在贵金属Pt(111)表面吸附的密度泛函理论研究
3.
Theoretical study of vibrational spectra of aliphatic polyamide by density functional theory;
脂肪族聚酰胺振动光谱的密度泛函理论研究
2)  DFT
密度泛函理论
1.
A DFT study on potential high-energy compounds:H_2N_5MN_5H_2(M=Be,Mg,Ca,Zn,and Cd);
高能密度材料H_2N_5MN_5H_2(M=Be,Mg,Ca,Zn,和Cd)的密度泛函理论研究
2.
A DFT Study on the Adsorption and Dissociation of Cl_2 on CuCl(111) Surface;
周期性密度泛函理论研究氯气在CuCl(111)表面上的吸附与解离
3.
A DFT Study on the Adsorption of NO on CuCr_2O_4(100) Surface;
密度泛函理论研究NO在CuCr_2O_4(100)表面的吸附
3)  Density function theory
密度泛函理论
1.
A study on electronic structure of La-Doped SrTiO_3 by density function theory;
La掺杂SrTiO_3电子结构的密度泛函理论研究
2.
The Calculation of Structrue and Optical Properties of LiNbO_3 with Density Function Theory;
铌酸锂晶体结构与光学性能的密度泛函理论计算
3.
4,6-Di-isopropyl dibenzothiophene and other 8 derivants are studied using Gaussian98 software package,B3LYP method of density function theory,and 3-21G basis set,and frequency analysis was modeled by computer.
利用Gaussian98软件包,采用密度泛函理论(DFT)中的杂化密度泛函B3LYP方法和使用3-21G基组对4,6-二异丙基二苯并噻吩等9种衍生物进行了计算机模拟优化和频率分析,考察了4,6-二异丙基二苯并噻吩及其衍生物的部分原子电子密度,部分键长、键角和二面角以及非键相互作用。
4)  density functional theory(DFT)
密度泛函理论
1.
Using the density functional theory(DFT),the reaction mechanism for the HNO+OH reaction was studied.
密度泛函理论研究了HNO+OH反应机理。
2.
Molecular orbital calculations were performed at the density functional theory(DFT) B3LYP/6-31+G(d) level to investigate the conformations and properties of 3,4-dinitrofurazanfuroxan(DNTF).
运用密度泛函理论(DFT)B 3LYP/6-31+G(d)方法对3,4-二硝基呋咱基氧化呋咱进行了结构优化,得到其稳定构型。
3.
By using the density functional theory(DFT),molecular mechanism((MM)) and pattern recognition methods,the structure-activity relationship of 34 novel 1,3,5-triazine derivatives were studied.
用量子化学密度泛函理论(DFT)、分子力学(MM)及模式识别方法,对34个新型均三氮苯类衍生物进行了结构活性关系研究。
5)  Density functional theory (DFT)
密度泛函理论
1.
Recent progress in density functional theory (DFT) and its numerical methods is briefly reviewed.
综述了密度泛函理论及其数值方法的最新进展。
2.
In this work, a full optimal calculation on the molecular geometry and electronic structure of meconoquintupline has been per- formed using ab initio and density functional theory (DFT) methods at HF/6-31G* and B3LYP/6-31G* level, respectively.
采用密度泛函理论(DFT)和从头算(ab initio)方法, 在HF/6-31G*和B3LYP/6-31G*水平下全优化计算了该化合物的分子几何构型和电子结构; 依据Onsager自恰反应场(SCRF)模型考察了五脉绿绒蒿碱在氯仿、丙酮、二甲亚砜及水等溶剂中的溶剂化作用; 基于气相优化结构进行了B3LYP/6-31G*振动分析与红外光谱计算, 进一步按照统计力学原理求得了298~1500 K温度范围内该化合物的热力学性质。
3.
The geometrical configurations of indigoid dyes were studied at the B3LYP/6-31G* level of density functional theory (DFT).
密度泛函理论(DFT)的B3LYP/6—31G*水平上对一系列靛族染料化合物的几何构型进行优化计算:在获得基态稳定结构的基础上,应用含时密度泛函理论(TD—DFT)在相同水平下计算其电子吸收光谱。
6)  Density-functional theory
密度泛函理论
1.
In the second chapter, the development of Density-Functional Theory (DFT), the computation methods adopted in cluster science and the PWscf software used in the present work have been described in detail.
第二章详细介绍了本工作中所用的理论基础和计算方法,其中主要介绍了密度泛函理论的发展形成、团簇体系的计算方法和本工作中所用的PWscf软件。
2.
Density-functional theory with generalized gradient approximation for the exchange-correlation potential has been used to calculate the geometries structure and binding energy of Ga_(2n)(n=1~4) clusters.
利用基于密度泛函理论的第一性原理方法,在广义梯度近似(GGA)下对Ga_(2n) (n=1~4)团簇进行了几何结构优化和结合能计算,并对其电子结构及成键特性进行了分析。
3.
The possible geometrical structures of AunAlm(m+n=5) clusters are optimized by mean of the density-functional theory(DFT).
采用密度泛函理论(DFT)的杂化密度函数B3LYP/LANL2DZ方法,对AunA lm(m+n=5)二元团簇可能的几何结构进行了优化,预测了AunA ml(m+n=5)团簇的可能基态构型,同时计算了基态结构的结合能、垂直电离势、垂直电子亲和势和能隙。
补充资料:密度泛函理论
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性质:   主要是确定体系的泛函F(ρ)与电子密度函数ρ(r)之间的明显而简单的关系的理论。适合于任何电子数和外场V(r)的普适泛函F(ρ)=ψ|T+U|ψ,其中T为电子动能,U为静电相互作用能。原则上给定满足N表示和V表示条件的密度ρ之后可以找到它所对应的V=V(ρ),而得到哈密顿量H,再解薛定谔方程确定基态ψ,最后求平均值而到泛函F(ρ)的值。一旦建立了F(ρ)和ρ的明显关系,确定体系基态能量和密度的工作就变得非常简单。

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