论文标题
相对论的短距离交换能量功能超出局部密度近似
Relativistic short-range exchange energy functionals beyond the local-density approximation
论文作者
论文摘要
我们使用dirac-coulomb hamiltonian在无对近似中开发了相对论的短距离交换能量功能。我们通过使用上顶交换对密度作为新变量来展示如何改善大范围分离参数的短范围局部密度近似交换功能。我们还开发了相对论的短期广义梯度近似交换功能，该功能进一步提高了小范围分离参数的准确性。对氦气，铍，霓虹灯和氩等电子系列的测试直至高核电，表明后一种功能给出了最大相对百分比误差3％的交换能。该交换功能的开发代表了将四组分相对论分离密度功能功能理论应用于具有重元素的化合物的一步。
We develop relativistic short-range exchange energy functionals for four-component relativistic range-separated density-functional theory using a Dirac-Coulomb Hamiltonian in the no-pair approximation. We show how to improve the short-range local-density approximation exchange functional for large range-separation parameters by using the on-top exchange pair density as a new variable. We also develop a relativistic short-range generalized-gradient approximation exchange functional which further increases the accuracy for small range-separation parameters. Tests on the helium, beryllium, neon, and argon isoelectronic series up to high nuclear charges show that this latter functional gives exchange energies with a maximal relative percentage error of 3 %. The development of this exchange functional represents a step forward for the application of four-component relativistic range-separated density-functional theory to chemical compounds with heavy elements.
