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本文用密度泛函理论方法系统地研究了稀磁半导体材料。
First-principles methods based upon density functional theory are performed for diluted magnetic semiconductor.
用密度泛函理论方法研究了过亚硝酸在水溶液中的异构化反应机理。
The isomerization mechanism of peroxynitrous acid (ONOOH) in the aqueous solution has been studied by using density function theory.
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.
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