Nekovee M, Foulkes W M, Needs R J
The Blackett Laboratory, Imperial College, Prince Consort Road, London SW7 2BZ, United Kingdom.
Phys Rev Lett. 2001 Jul 16;87(3):036401. doi: 10.1103/PhysRevLett.87.036401. Epub 2001 Jun 25.
We use the variational quantum Monte Carlo method to calculate the density-functional exchange-correlation hole n(xc), the exchange-correlation energy density e(xc), and the total exchange-correlation energy E(xc) of several strongly inhomogeneous electron gas systems. We compare our results with the local density approximation and the generalized gradient approximation. It is found that the nonlocal contributions to e(xc) contain an energetically significant component, the magnitude, shape, and sign of which are controlled by the Laplacian of the electron density.
我们使用变分量子蒙特卡罗方法来计算几个强非均匀电子气系统的密度泛函交换关联空穴(n(xc))、交换关联能量密度(e(xc))以及总交换关联能量(E(xc))。我们将我们的结果与局域密度近似和广义梯度近似进行比较。发现对(e(xc))的非局域贡献包含一个能量上显著的分量，其大小、形状和符号由电子密度的拉普拉斯算子控制。
