Comment on "Quantum Monte Carlo study of the dipole moment of CO" [J. Chem. Phys. 110, 11700 (1999)]
Huang, K. C. ; Needs, R. J. ; Rajagopal, G.
College Park, Md. : American Institute of Physics (AIP)
Published 2000
College Park, Md. : American Institute of Physics (AIP)
Published 2000
| ISSN: |
1089-7690
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| Source: |
AIP Digital Archive
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| Topics: |
Physics
Chemistry and Pharmacology
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| Notes: |
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 λ if the nodal surface depends on λ. © 2000 American Institute of Physics.
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| Type of Medium: |
Electronic Resource
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| URL: |