密度泛函理论

在密度泛函理论的平面波计算过程中，我们采用了局域密度近似（LDA）方法。

In the DFT plane-wave calculations , we use the local density approximation ( LDA ) .

首先详细阐述了Thomas-Fermi模型，Hohenberg-Kohn定理，Kohn-Sham方程，以及最近密度泛函理论的各种修正方法（其中包括局域密度近似和广义梯度近似）。

We begin to illustrate Thomas-Fermi model , Hohenberg-Kohn theorem , Kohn-Sham equation and the recent various correction of DFT include of Generalized Gradient Approximation ( GGA ) and Local Density Approximations ( LDA ) .

抗CO2腐蚀咪唑啉衍生物缓蚀性能的密度泛函理论

Density functional theory on inhibition performance of CO_2 corrosion-resistant imidazoline derivatives

CmHn正离子与N原子相关气相反应的密度泛函理论研究

DFT Theory Study of C_mH_n Cation with N Phase Reactions

氢原子在Ti（0001）表面吸附的密度泛函理论研究

A Density-functional Theory Study of Hydrogen Adsorption on Ti ( 0001 ) Surface

Ni（111）表面一氧化碳和氢共吸附的密度泛函理论研究

Density-functional theory calculations for the carbon-monoxide and hydrogen co-adsorbed on Ni ( 111 ) surface

CO在δ-Pu（111）面吸附行为的周期性密度泛函理论研究

A periodical density functional theory study of CO adsorption on δ - Pu ( 111 ) surface

非线形CS2分子单重态和三重态的密度泛函理论

DFT Study of Nonlinear CS_2 Isomers in Singlet and Triplet States

氧气和CS自由基反应势能面的密度泛函理论研究

Theoretical Study on Reaction Mechanism of the CS Radical with Oxygen

密度泛函理论预测微量元素在Al（100）表面的偏聚

Prediction of the Surface Segregation of Trace Elements on the Al ( 100 ) Surface by Density Functional Theory

PdxNi/C催化剂增强机理的密度泛函理论研究

Density Functional Theory Study on the Mechanism for Enhanced Activity of Pd_xNi / C Catalysts

聚丙烯腈PAN结构链的密度泛函理论研究

Density Functional Theory Study on the Polyacrylonitrile Chains

密度泛函理论计算的晶体结合能表明，随原子占位数x的增加，其结构的稳定性在增加。

The density function theory ( DFT ) computational cohesive energy further confirms the increase of stability with increasing occupancy number .

TiP6~+，Ti2P6~+二元团簇的密度泛函理论研究

Theoretical Studies on TiP _6 ~ + and Ti_2P_6 ~ + Binary Clusters

HgBa2CaCu2O（6+δ）的内层电子激发能的密度泛函理论研究（英文）

Density Functional Theory Studies of the Core Excited Energies of HgBa_2 CaCu_2O_ ( 6 + δ)

GAUSSIAN程序中密度泛函理论方法积分精度对计算结果的影响

The effect of the integral precision on the computational result in density functional theory methods in GAUSSIAN program

B（C2H5）2q及其衍生物电子光谱性质的密度泛函理论研究

DFT Study on Electronic Spectrum Property for B ( C_2H_5 ) _2q and Its Derivatives

硅氧团簇（SiO2）nO2H4的密度泛函理论研究

Density Functional Study on Silica Clusters ( SiO_2 ) _nO_2H_4

CH3和CN取代8-羟基喹啉电子光谱性质的含时密度泛函理论研究

TD-DFT study on electronic spectrum property for the CH_3 and CN derivatives of 8-hydroxyquinoline

含CN分子在Pd（001）表面吸附和解离的密度泛函理论研究

Density functional studies on the adsorption and dissociation of CN species on Pd ( 001 ) surface

甲烷在清洁Pd（111）及氧改性的Pd（111）表面解离的密度泛函理论研究

Density Functional Theoretical Study of Decomposition of Methane on Clean Pd ( 111 ) and Oxygen-Modified Pd ( 111 ) Surfaces

利用密度泛函理论计算系统地研究了Pt单原子在多环芳烃上的吸附。

Adsorption of a single Pt atom on poly aromatic hydrocarbons has been investigated systematically using density functional theory calculations .

用密度泛函理论（DFT）研究CH3X的键断裂电子转移反应。

The bond-breaking reaction of CH-3-X bond is studies by using Density functional theory ( DFT ) .

用动态密度泛函理论研究了嵌段序列对线型ABC三嵌段高分子微相分离动力学机理的影响。

The sequence effect on ordering mechanism of linear ABC triblock copolymers has been investigated by using dynamic density functional theory .

近年来，基于密度泛函理论（DFT：densityfunctiontheory）的第一性原理计算在物理性质预测、合成、材料设计和评价诸多方面有许多突破性的进展，己经成为计算材料科学的重要基础和核心技术。

In recent years , Density Function Theory based on first principles calculation can predict the physical properties , material design , synthesis and evaluation , and has become an important basis for calculation of Materials Science and Core Technology .

用基于密度泛函理论的平面波赝势方法计算了ZnO和Sc掺杂ZnO的电子能带结构。

The electronic structures of ZnO and Sc doped ZnO were calculated by using the plane-wave soft-pseudopotential method based on density functional theory .

不同取代基巯基偶氮苯甲酸TiO2光催化降解的密度泛函理论研究

Density Functional Theory Study on the Photocatalytic Degradation of Mercapto-Azobenzene Carboxylic Acids with Different Substituents Catalyzed by TiO_2

NO在Rh（100），Rh（111）面上吸附与直接分解的密度泛函理论研究

Density Functional Study of NO Adsorption and Direct Decomposition on Rh ( 100 ) and Rh ( 111 ) Surfaces

采用量子化学中的密度泛函理论结合平板周期模型方法，研究了苯在Ag（100）面上的吸附方式和相对稳定性。

The adsorption of benzene on Ag ( 100 ) surface was studied by use of the density functional theory and periodical slab model .

应用含时密度泛函理论研究了SiN团簇低能激发态的性质。

The low-lying excited states of the SiN cluster are studied using the time-dependent ( TD ) density functional theory ( DFT ) .