精确且数值高效的r$^2$SCAN元广义梯度近似泛函
材料科学
2020-09-02 v2 化学物理
摘要
近期提出的rSCAN泛函[J. Chem. Phys. 150, 161101 (2019)]是SCAN泛函[Phys. Rev. Lett. 115, 036402 (2015)]的正则化形式，以牺牲破坏精确交换关联泛函已知约束为代价改善了SCAN的数值性能。我们通过将精确约束遵从性恢复至rSCAN，构建了一种新的元广义梯度近似。所得泛函在保持rSCAN数值性能的同时，恢复了SCAN的可迁移准确性。
引用
@article{arxiv.2008.03374,
title = {Accurate and numerically efficient r$^2$SCAN meta-generalized gradient approximation},
author = {James W. Furness and Aaron D. Kaplan and Jinliang Ning and John P. Perdew and Jianwei Sun},
journal= {arXiv preprint arXiv:2008.03374},
year = {2020}
}
备注
To appear in the Journal of Physical Chemistry Letters. Updates to the main text for clarity regarding the interpolation functions. TPSS data added throughout for comparison. VASP real-space convergence test, determination of regularization parameter eta, additional figures and data added to Supplementary Material