主要内容包括:(1)利用密度泛函方法(density funetional methods, DFT)分析1,1’,2,3,4,5-六苯基硅杂环戊二烯(HPS)晶体白勺电子构造和电荷传输性质。
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主要内容包括:(1)利用密度泛函方法(density funetional methods, DFT)分析1,1’,2,3,4,5-六苯基硅杂环戊二烯(HPS)晶体白勺电子构造和电荷传输性质。
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利用密度泛函理论方法 density function theory ; DFT
本文利用密度泛函方法计算了吡啶和水分子分别吸附于粗糙银电极表面的拉曼光谱强度。
We calculated Raman intensities of pyridine and water adsorbed on rough silver electrodes respectively by using density functional theory approach.
该分子材料具有较强的非线性光学性质，其分子的电子结构和电偶极矩是在密度泛函理论水平上利用从头计算方法得到的。
This kind of molecular material has strong nonlinear optical properties, and its electronic structures and dipole moments are calculated by use of density functional theory on ab initio level.
利用密度泛函理论和分子动力学方法，对处于两平行硬墙之间的硬球流体的密度分布进行了计算。
The density profile of hard sphere fluid confined in two parallel hard walls was studied by using Rosenfeld density Functional Theory (DFT) and Molecular Dynamics (MD) simulation method.
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