Max-Planck-Institut für Mathematik in den Naturwissenschaften, Inselstr. 22-26, Leipzig D-04103, Germany.
J Chem Phys. 2010 Oct 21;133(15):154109. doi: 10.1063/1.3505037.
We propose a new approach to the use of Jastrow ansatz in the calculation of electron correlations, based on a modification of the transcorrelated method of Boys and Handy [Proc. R. Soc. London, Ser. A 309, 209 (1969)]. In this new method, the original transcorrelated orbital equation is replaced with a general variational equation for the reference wave function, whereas the equation for the correlation factor remains the same. The method can be applied to a single determinant Jastrow ansatz as well as to a multideterminant one. For the single determinant ansatz, we obtain a Hartree-Fock type self-consistent equation for the optimization of orbitals, and for the multideterminant ansatz we have tested a CI type equation. We apply the new method in calculations of the C(2) molecule and compare the results with those of variational quantum Monte Carlo calculations.
我们提出了一种新的方法，将 Jastrow 假设应用于电子相关的计算中，该方法基于对 Boys 和 Handy 的相关方法的修改[Proc. R. Soc. London, Ser. A 309, 209 (1969)]。在这个新方法中，用参考波函数的一般变分方程取代了原始的相关轨道方程，而相关因子的方程保持不变。该方法可以应用于单行列式 Jastrow 假设，也可以应用于多行列式假设。对于单行列式假设，我们得到了一个优化轨道的哈特ree-Fock 型自洽方程，而对于多行列式假设，我们已经测试了一种 CI 型方程。我们将新方法应用于 C(2)分子的计算，并将结果与变分量子蒙特卡罗计算的结果进行了比较。
