The DFT calculations show that the interstitially doped fluorine impurities induce the formation of localized states in the band gap.

DFT计算结果表明了间隙掺杂的F在带隙中诱导形成定域态。

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In general though, linear scaling DFT is still quite rare and DFT calculations on a routine basis typically involve a few hundreds or thousands of atoms.

通常情况下，线性缩放密度泛函理论的应用还是很少的，而密度泛函理论只能计算成百、成千的原子电子结构。

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This paper have three parts. Firstly, support vector machine (SVM) is adopted to correct 180 free energies of small or medium organic molecules based on DFT calculations.

本文首先采用支持向量机方法（SVM）对基于DFT计算结果的180个有机小尺度、中型尺度分子自由能进行了校正。

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In the second chapter, the basic concept of DFT and the method of quantum chemistry calculations have been introduced.

在第二章中，介绍了密度泛函理论和量子化学计算方法。

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Finally the electronic and magnetic properties of diluted magnetic oxides nanocrystallites are investigated from first-principles calculations based on DFT.

最后我们采用基于密度泛函的第一性原理电子结构计算方法研究分析了纳晶稀磁氧化物的电子结构和磁性。

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Ab initio DFT/B3LYP calculations at 6—31G basis set level were carried out for the possible product radicals of guanine attacked by·OH.

采用密度泛函（DFT）理论中B3LYP方法在6—31G基组水平上对鸟嘌呤（G）受羟基自由基进攻形成的各种可能产物自由基进行几何全优化。

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Ab initio molecular orbital and density functional theory (DFT) in conjunction with different basis sets calculations were performed to study the N-H... o blue-shifted hydrogen bond in the HNO dimer.

利用分子轨道从头算理论和密度泛函理论结合不同理论基组对于N - H…O蓝移氢键进行了详细的研究。

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Ab initio molecular orbital and density functional theory (DFT) in conjunction with different basis sets calculations were performed to study the N-H... o blue-shifted hydrogen bond in the HNO dimer.

利用分子轨道从头算理论和密度泛函理论结合不同理论基组对于N - H…O蓝移氢键进行了详细的研究。

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