Accurate density functional made more versatile
Subrata Jana, Sushant Kumar Behera, Szymon Śmiga, Lucian A. Constantin, Prasanjit Samal
Abstract
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 MnO2 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.