论文标题
绝热连接形式主义的半元素元元交换相关近似：范围和局限性
Semilocal Meta-GGA Exchange-Correlation Approximation From Adiabatic Connection Formalism: Extent and Limitations
论文作者
论文摘要
在近似的半社会交换相关功能中，强大的相互作用制度的结合仍然是密度功能理论的非常具有挑战性的任务。朝这个方向的有前途的尝试之一是最近提出的绝热连接半局部相关性（ACSC）方法[Phys。 Rev. B 2019，99，085117]允许通过给定半局部近似的高密度和低密度限制插值来构建相关能量功能。当前的研究将ACSC方法扩展到了理论的元基因水平，提供了一些新的见解。例如，我们构建了Tao-perdew starverov-scuseria（TPSS）功能的高密度和低密度限制的相关能量函数基础。以这种方式出现TPSS-ACSC功能是无电子自我交联，对严格相关和准二维状态的准确性。基于简单的示例，我们显示了ACSC半局部功能的优点和缺点，并为在这种情况下为未来的发展提供了一些新指南。
The incorporation of a strong interaction regime within the approximate, semilocal exchange-correlation functionals still remains a very challenging task for density functional theory. One of the promising attempts in this direction is the recently proposed adiabatic connection semilocal correlation (ACSC) approach [Phys. Rev. B 2019, 99, 085117] allowing to construct the correlation energy functionals by interpolation of the high and low-density limits for the given semi-local approximation. The current study extends the ACSC method to the meta-GGA level of theory, providing some new insights. As an example, we construct the correlation energy functional base on the high and low-density limits of the Tao-Perdew-Starverov-Scuseria (TPSS) functional. Arose in this way TPSS-ACSC functional is one electron self-interaction free, accurate for the strictly correlated, and quasi-two-dimensional regimes. Based on simple examples, we show the advantages and disadvantages of ACSC semi-local functionals and provide some new guidelines for future developments in this context.
