Rights statement: © 2005 The American Physical Society
Final published version, 44.1 KB, PDF document
Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
}
TY - JOUR
T1 - All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe
AU - Ma, A.
AU - Drummond, Neil
AU - Towler, M. D.
AU - Needs, R. J.
N1 - © 2005 The American Physical Society
PY - 2005/6/21
Y1 - 2005/6/21
N2 - 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.
AB - 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.
U2 - 10.1103/PhysRevE.71.066704
DO - 10.1103/PhysRevE.71.066704
M3 - Journal article
VL - 71
JO - Physical Review E
JF - Physical Review E
SN - 1539-3755
IS - 6
M1 - 066704
ER -