平衡且广泛范式的元广义梯度近似
Balanced and broadly-normed meta-generalized gradient approximation
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中文总结 AI 辅助
本研究提出bn-r$^2$SCAN meta-GGA泛函，通过引入成键范式平衡带隙与晶格常数等性能，带隙精度接近LAK，晶格常数接近r$^2$SCAN。
中文摘要 AI 辅助
传统的半局域密度泛函近似对交换关联能的系统性地低估了基本带隙。先进的元广义梯度近似（meta-GGA）通过其依赖于轨道动能密度的特性，可以部分克服这一局限。原则上，灵活的meta-GGA形式应能在各种性质之间实现平衡的性能。然而，原子化能、反应势垒高度、晶格常数以及带隙，对meta-GGA泛函的大参数空间表现出不同的敏感性。在本工作中，我们探索了适当的范式空间，这些范式通过连接两个基本极限（单电子极限和均匀电子气极限）的插值函数来指导r$^2$SCAN型泛函的构建。我们对一个强平滑的插值函数引入局部修改，并研究它们对泛函性能的影响。为了进一步探索meta-GGA框架的极限，我们在范式集合中加入了自旋非极化的成键体系。由此产生的成键范式bn-r$^2$SCAN meta-GGA实现了平衡：带隙预测接近超非局域LAK meta-GGA的精度，而晶格常数几乎达到r$^2$SCAN的精度。
英文摘要
Conventional semi-local density functional approximations for the exchange-correlation energy systematically underestimate fundamental band gaps. Advanced meta-generalized gradient approximations (meta-GGAs) can partially overcome this limitation through their orbital dependence via the kinetic energy density. In principle, the flexible meta-GGA form should allow for balanced performance across diverse properties. However, atomization energies, reaction barrier heights, and lattice constants, as well as band gaps, exhibit different sensitivities to the large parameter space of meta-GGA functionals. In this work, we explore the space of appropriate norms that guide the r$^2$SCAN-type functional construction through the interpolation function connecting two fundamental paradigms: the one-electron limit and the uniform electron gas limit. We introduce local modifications to a strongly-smoothed interpolation function and investigate their impact on functional performance. To further probe the limits of the meta-GGA framework, we include spin-unpolarized bonded systems among the set of norms. The resulting bonded-norm bn-r$^2$SCAN meta-GGA achieves balance: band-gap predictions approaching the accuracy of the ultra-nonlocal LAK meta-GGA and lattice constants of nearly r$^2$SCAN accuracy.
发表机构
- Tulane University（杜兰大学）
机构由 AI 辅助整理，请以论文原文为准。
