论文标题
材料和表面化学的半本地交换和非本地相关功能的数据驱动和约束优化
Data-driven and constrained optimization of semi-local exchange and non-local correlation functionals for materials and surface chemistry
论文作者
论文摘要
表面化学反应能量学的可靠预测需要对化学吸附和物理吸附的准确描述。在这里，我们提出了一种经验方法，可以同时优化密度功能近似的半本地交换和非本地相关性，以改善这些能量学。固体体积，表面和气相化学和物理交换相关模型的参考数据的组合导致VCML-RVV10交换与相关功能。由于训练数据的种类，VCML-RVV10的适用性超出了表面化学模拟。它提供了优化的气相反应能量，并对散装晶格常数和弹性特性进行了准确描述。
Reliable predictions of surface chemical reaction energetics require an accurate description of both chemisorption and physisorption. Here, we present an empirical approach to simultaneously optimize semi-local exchange and non-local correlation of a density functional approximation to improve these energetics. A combination of reference data for solid bulk, surface, and gas-phase chemistry and physical exchange-correlation model constraints leads to the VCML-rVV10 exchange-correlation functional. Owing to the variety of training data, the applicability of VCML-rVV10 extends beyond surface chemistry simulations. It provides optimized gas phase reaction energetics and an accurate description of bulk lattice constants and elastic properties.
