All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe

Ma, A. and Drummond, Neil and Towler, M. D. and Needs, R. J. (2005) All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe. Physical Review E, 71 (6). ISSN 1539-3755

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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.

Item Type:
Journal Article
Journal or Publication Title:
Physical Review E
Additional Information:
© 2005 The American Physical Society
Uncontrolled Keywords:
/dk/atira/pure/researchoutput/libraryofcongress/qc
Subjects:
ID Code:
55613
Deposited By:
Deposited On:
10 Jul 2012 08:47
Refereed?:
Yes
Published?:
Published
Last Modified:
20 Oct 2020 02:04