Ma A, Drummond N D, Towler M D, Needs R J
Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, Madingley Road, Cambridge, CB3 0HE, United Kingdom.
Phys Rev E Stat Nonlin Soft Matter Phys. 2005 Jun;71(6 Pt 2):066704. doi: 10.1103/PhysRevE.71.066704. Epub 2005 Jun 21.
We report all-electron variational and diffusion quantum Monte Carlo (VMC and DMC) calculations for the noble gas atoms He, Ne, Ar, Kr, and Xe. The calculations were performed using Slater-Jastrow wave functions with Hartree-Fock single-particle orbitals. The quality of both the optimized Jastrow factors and the nodal surfaces of the wave functions declines with increasing atomic number Z, but the DMC calculations are tractable and well behaved in all cases. We discuss the scaling of the computational cost of DMC calculations with Z.
我们报告了对稀有气体原子氦（He）、氖（Ne）、氩（Ar）、氪（Kr）和氙（Xe）进行的全电子变分和扩散量子蒙特卡罗（VMC和DMC）计算。计算使用了具有哈特里 - 福克单粒子轨道的斯莱特 - 贾斯特罗波函数。随着原子序数Z的增加，优化后的贾斯特罗因子和波函数节点面的质量均下降，但DMC计算在所有情况下都是易于处理且表现良好的。我们讨论了DMC计算的计算成本随Z的缩放情况。
