Cavendish Laboratory, University of Cambridge, Cambridge, United Kingdom.
J Chem Phys. 2011 Feb 28;134(8):084105. doi: 10.1063/1.3554625.
Quantum Monte Carlo calculations of the first-row atoms Li-Ne and their singly positively charged ions are reported. Multideterminant-Jastrow-backflow trial wave functions are used which recover more than 98% of the correlation energy at the variational Monte Carlo level and more than 99% of the correlation energy at the diffusion Monte Carlo level for both the atoms and ions. We obtain the first ionization potentials to chemical accuracy. We also report scalar relativistic corrections to the energies, mass-polarization terms, and one- and two-electron expectation values.
报告了第一行原子 Li-Ne 和它们的单正离子的量子蒙特卡罗计算。使用了多行列式-Jastrow-反流试探波函数,该函数在变分蒙特卡罗水平上恢复了超过 98%的相关能量,在扩散蒙特卡罗水平上恢复了超过 99%的相关能量,无论是对原子还是离子都是如此。我们得到了与化学精度相当的第一电离势。我们还报告了能量、质量极化项以及单电子和双电子期望值的相对论修正。