Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-proton correlation (epc) functionals that produce even qualitatively accurate proton densities. Herein an electron-proton correlation functional, epc17, is derived analogously to the Colle-Salvetti formalism for electron correlation and is implemented within the nuclear-electronic orbital (NEO) framework. The NEO-DFT/epc17 method produces accurate proton densities efficiently and is promising for diverse applications.

中文翻译：

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开发实用的多组分密度泛函用于电子-质子相关以产生准确的质子密度

多组分密度泛函理论（DFT）支持对电子和质子进行一致的量子力学处理。一个主要的挑战是电子质子相关（epc）功能的设计，该功能甚至可以产生定性准确的质子密度。这里，电子-质子相关函数epc17类似于用于电子相关的Colle-Salvetti形式主义推导，并在核电子轨道（NEO）框架内实现。NEO-DFT / epc17方法可有效产生准确的质子密度，并有望用于各种应用。