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First-row hydrides: Dissociation and ground state energies using quantum Monte Carlo

Summary: First-row hydrides: Dissociation and ground state energies using quantum
Monte Carlo
Arne Lu¨chow and James B. Anderson
Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802
Received 20 May 1996; accepted 24 July 1996
Accurate ground state energies comparable to or better than the best previous ab initio results can
be obtained using the fixed-node quantum Monte Carlo FN-DQMC method. The residual energy,
the nodal error due to the error in the nodal structure of a trial wave function, is examined in this
study using nodal surfaces given by near HF-limit wave functions. The study is aimed at better
understanding of the nodal error and the cancellation of nodal errors in calculating energy
differences. Calculations have been carried out for the first-row hydrides LiH to FH and the
corresponding atoms. The FN-DQMC ground state energies are among the lowest to date. The
dissociation energies De have been calculated with accuracies of 0.5 kcal mol 1
or better. For all
hydrides, the dissociation energies are consistent with experimental values. The fixed-node quantum
Monte Carlo method can therefore offer a very straight-forward way to calculate highly accurate
dissociation energies. © 1996 American Institute of Physics. S0021-9606 96 00641-1
The quantum Monte Carlo method has been successful
in calculating accurately the ground state energy and other


Source: Anderson, James B. - Department of Chemistry, Pennsylvania State University


Collections: Chemistry