Ne原子和Ne ~+离子的量子Monte Carlo研究
Quantum Monte Carlo study of the Ne atom and the Ne+ ion
摘要：
我们报告的全电子和赝势计算的基态能量的中性Ne原子和Ne+离子使用变分和扩散量子蒙特卡罗（DMC）方法。我们调查不同层次的斯莱特-杰斯特罗试验波函数：（i）使用哈特里-福克轨道，（ii）使用轨道优化内的蒙特卡罗程序中的杰斯特罗因子的存在下，（iii）包括回流相关的波函数。通过优化轨道获得了总能量的小的减少，而通过结合回流相关性获得了更显着的减少。我们研究了DMC能量中的有限时间步长和固定节点偏差，并表明当计算第一电离势（IP）时，这些误差有很强的消除趋势。DMC给出了在我们所考虑的试验波函数的所有水平上Ne的IP的高度精确的值。
英文摘要：
We report all-electron and pseudopotential calculations of the ground-stateenergies of the neutral Ne atom and the Ne+ ion using the variational and diffusion quantum Monte Carlo (DMC) methods. We investigate different levels of Slater-Jastrow trial wave function: (i) using Hartree-Fock orbitals, (ii) using orbitals optimized within a Monte Carlo procedure in the presence of a Jastrow factor, and (iii) including backflow correlations in the wave function. Small reductions in the total energy are obtained by optimizing the orbitals, while more significant reductions are obtained by incorporating backflow correlations. We study the finite-time-step and fixed-node biases in the DMC energy and show that there is a strong tendency for these errors to cancel when the first ionization potential (IP) is calculated. DMC gives highly accurate values for the IP of Ne at all the levels of trial wave function that we have considered.
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