Max-Planck-Institut für Mathematik in den Naturwissenschaften, Inselstr. 22-26, D-04103 Leipzig, Germany.
J Chem Phys. 2012 Jun 14;136(22):224111. doi: 10.1063/1.4727852.
We have constructed the complete transcorrelated equation for homogeneous electron gases and investigated this equation on two- and three-dimensional systems. Correct asymptotic behaviours of the correlation factors can be easily obtained from the transcorrelated equation, both the long-range RPA type decay and the short-range spin dependent cusp conditions. The complete transcorrelated equation is solved numerically and the outcome correlation energies agree very well with variational quantum Monte Carlo results. Possible simplifications of the transcorrelated calculations are discussed, where we find that the RPA equation for the correlation factor can be considerably improved by adding one more term in the equation.
我们构建了均匀电子气体的完整关联方程，并在二维和三维系统上研究了这个方程。关联因子的正确渐近行为可以很容易地从关联方程中得到，包括长程 RPA 类型的衰减和短程自旋相关的尖点条件。完整的关联方程可以进行数值求解，得到的关联能量与变分量子蒙特卡罗结果非常吻合。还讨论了关联计算的可能简化方法，我们发现通过在方程中添加一个额外的项，可以显著改进关联因子的 RPA 方程。
