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。
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。
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。
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