Phys. Rev. E 71, 066704 (2005) [5 pages]All-electron quantum Monte Carlo calculations for the noble gas atoms He to XeReceived 16 February 2005; published 21 June 2005 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. © 2005 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevE.71.066704
DOI:
10.1103/PhysRevE.71.066704
PACS:
02.70.Ss, 31.25.Eb
|
|
About | Terms and Conditions | Subscriptions | Search | Help
Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. Physical Review®, Physical Review Letters®, Reviews of Modern Physics®, and Physical Review Special Topics® are trademarks of the American Physical Society.