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• W2085246546 abstract "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 $Z$." @default.
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• W2085246546 date "2005-06-21" @default.
• W2085246546 modified "2023-09-23" @default.
• W2085246546 title "All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe" @default.
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• W2085246546 doi "https://doi.org/10.1103/physreve.71.066704" @default.
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