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

Abstract

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 $\lambda$.

2 pages. To appear in J. Chem. Phys

References in corpus (1)

• Symmetry Constraints and Variational Principles in Diffusion Quantum Monte Carlo Calculations of Excited-State Energies

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