Pair density functional theory utilizing the noninteracting reference system: An effective initial theory
Pair density functional theory utilizing the noninteracting reference system: An effective initial theory
复制标题
DOI：
10.1103/physrevb.78.125101
复制
发表时间：
2008-09-01
影响因子：
3.7
通讯作者：
Higuchi, Katsuhiko
中科院分区：
文献类型：
--
作者：
Higuchi, Masahiko;Higuchi, Katsuhiko
我们提出了一种利用非相互作用参考系统的对密度（PD）功能方案。为了检验该方案能够在多大程度上表达相关效应，对中性氖原子进行了实际计算。结果表明，该方案通过使用具有近似相关动能泛函的非相互作用单行列式，再现了大约 20% 的相关能。因此，由于它显然提供了N-可表示且相关的PD，因此该方案可以被定位为PD泛函理论领域中的有效初始理论，就像Hartree-Fock近似在波函数理论领域中的地位一样。
We present a pair density (PD) functional scheme utilizing the noninteracting reference system. In order to check to what extent this scheme can express the correlation effects, actual calculations are performed for the neutral neon atom. It is shown that this scheme reproduces about 20% of the correlation energy through use of noninteracting single determinants with an approximate correlating kinetic energy functional. Thus, since it obviously provides the N-representable and correlated PD, this scheme can be positioned as an effective initial theory in the field of the PD functional theory, just like the position of the Hartree-Fock approximation in the field of the wave function theory.