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。

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.

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简要介绍了量子化学中的密度泛函理论。

Density functional theory (DFT) of quantum chemistry was briefly introduced.

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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.

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