论文标题
扩展密度功能理论，近乎纯净水的近乎化学精度
Extending density functional theory with near chemical accuracy beyond pure water
论文作者
论文摘要
由于近似功能的不准确，凝结相水的密度功能模拟通常不准确。最近的突破表明，扫描近似可以在其所有阶段产生纯水的化学精度，但仅当校正其密度时。这是迈向第一原理生物模拟的关键步骤。但是，弱分散力无处不在，在生物分子之间的非共价相互作用中起关键作用，但不包括在新方法中。此外，在HF扫描中幼稚地包含分散剂会破坏其纯净水的高度准确性。系统应用密度校正的DFT原理产生了一种功能（HF-R $^2 $ SCAN-DC4），该功能不仅可以改善纯水的HF-scan，而且还可以捕获生物分子中的重要非共价相互作用，从而适用于求解解决方案的模拟。
Density functional simulations of condensed phase water are typically inaccurate, due to the inaccuracies of approximate functionals. A recent breakthrough showed that the SCAN approximation can yield chemical accuracy for pure water in all its phases, but only when its density is corrected. This is a crucial step toward first-principles biosimulations. However, weak dispersion forces are ubiquitous and play a key role in noncovalent interactions among biomolecules, but are not included in the new approach. Moreover, naïve inclusion of dispersion in HF-SCAN ruins its high accuracy for pure water. Systematic application of the principles of density-corrected DFT yields a functional (HF-r$^2$SCAN-DC4) which recovers and not only improves over HF-SCAN for pure water, but also captures vital noncovalent interactions in biomolecules, making it suitable for simulations of solutions.
