弱相互作用体系密度泛函理论中交换的作用：电子密度和相互作用能的量子Monte Carlo分析
Role of Exchange in Density Functional Theory for Weakly-Interacting Systems: Quantum Monte Carlo Analysis of Electron Density and Interaction Energy
摘要：
采用扩散和蠕动量子Monte Carlo（QMC）方法，对一组苯-分子复合物的弱相互作用进行了密度泛函理论（DFT）描述.虽然结合能显着依赖于用于DFT计算的交换相关近似，QMC计算表明，电子密度准确地描述在DFT内，包括在约化密度梯度的定量特征。我们阐明如何在一个大的约化密度梯度的交换能量密度的增强起着关键作用，在获得准确的DFT描述弱相互作用系统。
英文摘要：
We analyze the density functional theory (DFT) description of weak interactions by employing diffusion and reptation quantum Monte Carlo (QMC) calculations, for a set of benzene-molecule complexes. While the binding energies depend significantly on the exchange correlation approximation employed for DFT calculations, QMC calculations show that the electron density is accurately described within DFT, including the quantitative features in the reduced density gradient. We elucidate how the enhancement of the exchange energy density at a large reduced density gradient plays a critical role in obtaining accurate DFT description of weakly-interacting systems.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
