A meta-GGA level screened range-separated hybrid functional by employing short range Hartree–Fock with a long range semilocal functional†,Physical Chemistry Chemical Physics

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A meta-GGA level screened range-separated hybrid functional by employing short range Hartree–Fock with a long range semilocal functional†
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2018-03-06 00:00:00 , DOI: 10.1039/c8cp00333e
Subrata Jana _{1,

2,

3,

4,

5} , Prasanjit Samal _{1,

2,

3,

4,

5}

Affiliation

The range-separated hybrid density functionals are very successful in describing a wide range of molecular and solid-state properties accurately. In principle, such functionals are designed from spherically averaged or system averaged as well as reverse engineered exchange holes. In the present attempt, the screened range-separated hybrid functional scheme has been applied to the meta-GGA rung by using the density matrix expansion based semilocal exchange hole (or functional). The hybrid functional proposed here utilizes the spherically averaged density matrix expansion based exchange hole in the range separation scheme. For slowly varying density correction the range separation scheme is employed only through the local density approximation based exchange hole coupled with the corresponding fourth order gradient approximate Tao–Mo enhancement factor. The comprehensive testing and performance of the newly constructed functional indicates its applicability in describing several molecular properties. The most appealing feature of this present screened hybrid functional is that it will be practically very useful in describing solid-state properties at the meta-GGA level.

中文翻译：

通过使用具有长距离半本地功能的短距离Hartree-Fock，对meta-GGA级别进行范围分离的混合功能进行筛选†

范围分隔的杂化密度官能团在准确描述各种分子和固态特性方面非常成功。原则上，此类功能是根据球面平均或系统平均以及反向工程交换孔设计的。在当前的尝试中，通过使用基于密度矩阵展开的半局部交换孔（或功能），将筛选的范围分隔的混合功能方案应用于meta-GGA梯级。这里提出的混合功能在范围分离方案中利用了基于球平均密度矩阵展开的交换孔。对于缓慢变化的密度校正，仅通过基于局部密度近似的交换孔以及相应的四阶梯度近似Tao-Mo增强因子，才采用范围分离方案。新构建的功能的综合测试和性能表明其在描述几种分子特性方面的适用性。该目前筛选的混合功能的最吸引人的特征是，它将在描述meta-GGA级别的固态特性方面非常实用。

更新日期：2018-03-06

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