Study of Fixed Node Error

BulkXHT
picture of Bulk picture of X picture of H picture of T
Structures here are as seen unrelaxed.
Green atoms (green atom) = atoms forming the defect
Red atoms (red atom) = nearest neighbors to the defect atoms

GGA(PBE) vs. LDA(CA) for 17-atom Single Interstitals at the L-point

Bulk X H T
DMC (using GGA orbitals) -63.9373(14) -67.7763(13) -67.7770(11) -67.7981(13)
DMC (using LDA orbitals) -63.9362(12) -67.7718(14) -67.7757(14) -67.7974(13)
Difference in Hartree 0.0011(19) 0.0045(19) 0.0013(18) 0.0007(18)
Difference in eV 0.030(51) 0.123(51) 0.036(48) 0.019(48)

L-pt = (0.0,0.0,0.5) in reciprocal coordinates.


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<http://www.physics.ohio-state.edu/~wilkins/group/qmc/data/fixed_node_study.html>
[Friday, 25-May-2012 18:44:06 EDT]
Edited by: wilkins@mps.ohio-state.edu on Monday, 06-Dec-2004 16:37:30 EST