Jana Subrata, Behera Sushant Kumar, Śmiga Szymon, Constantin Lucian A, Samal Prasanjit
School of Physical Sciences, National Institute of Science Education and Research, HBNI, Bhubaneswar 752050, India.
Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University, Grudziadzka 5, 87-100 Toruń, Poland.
J Chem Phys. 2021 Jul 14;155(2):024103. doi: 10.1063/5.0051331.
We propose a one-electron self-interaction-free correlation energy functional compatible with the order-of-limit problem-free Tao-Mo (TM) semilocal functional (regTM) [J. Tao and Y. Mo, Phys. Rev. Lett. 117, 073001 (2016) and Patra et al., J. Chem. Phys. 153, 184112 (2020)] to be used for general purpose condensed matter physics and quantum chemistry. The assessment of the proposed functional for large classes of condensed matter and chemical systems shows its improvement in most cases compared to the TM functional, e.g., when applied to the relative energy difference of MnO polymorphs. In this respect, the present exchange-correction functional, which incorporates the TM technique of the exchange hole model combined with the slowly varying density correction, can achieve broad applicability, being able to solve difficult solid-state problems.
我们提出了一种与无极限顺序的陶-莫（TM）半局部泛函（regTM）[J. 陶和Y. 莫，《物理评论快报》117, 073001 (2016)；帕特拉等人，《化学物理杂志》153, 184112 (2020)] 兼容的单电子无自相互作用相关能泛函，用于通用的凝聚态物理和量子化学。对该泛函在大量凝聚态和化学系统中的评估表明，与TM泛函相比，它在大多数情况下都有改进，例如，应用于MnO多晶型体的相对能量差时。在这方面，当前的交换校正泛函结合了交换空穴模型的TM技术和缓慢变化密度校正，能够实现广泛的适用性，从而能够解决困难的固态问题。
