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Updated: Aug 16, 2026

Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization
Published on: August 6, 2018
All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe
A Ma1, N D Drummond, M D Towler
1Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, Madingley Road, Cambridge, CB3 0HE, United Kingdom.
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.
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