Prasad Rajendra, Umezawa Naoto, Domin Dominik, Salomon-Ferrer Romelia, Lester William A
Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720-1460, USA.
J Chem Phys. 2007 Apr 28;126(16):164109. doi: 10.1063/1.2715581.
The effect of using the transcorrelated variational Monte Carlo (TC-VMC) approach to construct a trial function for fixed node diffusion Monte Carlo (DMC) energy calculations has been investigated for the first-row atoms, Li to Ne. The computed energies are compared with fixed node DMC energies obtained using trial functions constructed from Hartree-Fock and density functional levels of theory. Despite major VMC energy improvement with TC-VMC trial functions, no improvement in DMC energy was observed using these trial functions for the first-row atoms studied. The implications of these results on the nodes of the trial wave functions are discussed.
已针对第一周期原子（从锂到氖）研究了使用互相关变分蒙特卡罗（TC-VMC）方法构建用于固定节点扩散蒙特卡罗（DMC）能量计算的试探函数的效果。将计算得到的能量与使用从哈特里-福克和密度泛函理论水平构建的试探函数所获得的固定节点DMC能量进行了比较。尽管使用TC-VMC试探函数使VMC能量有了显著提高，但对于所研究的第一周期原子，使用这些试探函数并未观察到DMC能量有所改善。讨论了这些结果对试探波函数节点的影响。
