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.
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.
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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