...吉林大学》2011年博士论文 电子结构理论(electronic structure theory) 24-26 2.1.4 密度泛函方法(Density Functional methods, DFT) 26 2.2 Hartree-Fock-Roothann, HF 理论方法 26-27 2..
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Density Functional Theory Methods 和密度泛函方法 ; 法 ; 密度泛函方法 ; 密度泛函理论
dynamical density functional theory methods 动力学密度泛函理论方法
Two novel isomers of HPS3 system which have HSP (s) s connectivity are obtained by means of density functional methods, while their geometries and electronic structures are predicted.
采用密度泛函方法优化得到了二个新的HSP (S) S连接方式的异构体，并对它们的几何结构与电子结构进行了讨论。
The reaction of HNO with o radical was investigated by density functional theory (DFT) and ab initio methods.
用密度泛函理论(DFT)和从头算方法，对HNO与O自由基反应进行了研究。
First-principles methods based upon density functional theory are performed for diluted magnetic semiconductor.
本文用密度泛函理论方法系统地研究了稀磁半导体材料。
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