Jana Subrata, Sharma Kedar, Samal Prasanjit
School of Physical Sciences , National Institute of Science Education and Research , HBNI, Bhubaneswar 752050 , India.
School of Physics , Indian Institute of Science Education and Research , Maruthamala, Vithura, Thiruvananthapuram 695551 , India.
J Phys Chem A. 2019 Jul 25;123(29):6356-6369. doi: 10.1021/acs.jpca.9b02921. Epub 2019 Jul 10.
A revised version of the semilocal exchange-correlation functional [Tao, J.; Mo, Y. , , 073001] (TM) is proposed by incorporating the modifications to its correlation content obtained from the full high-density second-order gradient expansion as proposed in the case of the revised Tao-Perdew-Staroverov-Scuseria (revTPSS) [Perdew, J. P.; Ruzsinszky, A.; Csonka, G. I.; Constantin, L. A.; Sun, J. , , 026403] functional. The present construction improves the performance of the TM functional over a wide range of quantum chemical and solid-state properties (thermochemical and structural). More specifically, the cohesive energies, jellium surface exchange-correlation energies, and real metallic surface energies are improved by preserving the accuracy of the solid-state lattice constants and bulk moduli. The present proposition is not only physically motivated but also enhances the applicability of the TM functional. New physical insights with the proper exemplification of the present modification, which is presented here, can further help in constructing more realistic non-empirical density functionals.
通过纳入对其关联内容的修正，提出了半局域交换关联泛函的修订版[Tao, J.; Mo, Y.,, 073001]（TM），该修正源自全高密度二阶梯度展开，正如修订的陶-佩德韦-斯塔罗沃罗夫-斯库塞里亚（revTPSS）泛函[Perdew, J. P.; Ruzsinszky, A.; Csonka, G. I.; Constantin, L. A.; Sun, J.,, 026403]的情况那样。当前的构建在广泛的量子化学和固态性质（热化学和结构性质）方面提高了TM泛函的性能。更具体地说，通过保持固态晶格常数和体模量的准确性，内聚能、电子气表面交换关联能和真实金属表面能得到了改善。当前的提议不仅有物理动机，还增强了TM泛函的适用性。这里给出的当前修正的恰当示例所带来的新的物理见解，可进一步有助于构建更现实的非经验密度泛函。
