Comment on "Quantum Monte Carlo study of the dipole moment of CO" [J. Chem. Phys. 110, 11700 (1999)]

Details Comment on "Quantum Monte Carlo study of the dipole moment of CO" [J. Chem. Phys. 110, 11700 (1999)] Comment on "Quantum Monte Carlo study of the dipole moment of CO" [J. Chem. Phys. 110, 11700 (1999)]

1999-12-14

arxiv.org/abs/cond-mat/9912243v1

Physics

Condensed Matter

2 pages. To appear in J. Chem. Phys

Scientific paper

10.1063/1.480990

Recently Schautz and Flad concluded that the Hellmann-Feynman theorem holds
within the fixed-node diffusion quantum Monte Carlo (DMC) method. We show that
the Hellmann-Feynman expression is not in general equal to the derivative of
the DMC energy with respect to some parameter $\lambda$ if the nodal surface
depends on $\lambda$.

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