Comment on "Quantum Monte Carlo study of the dipole moment of CO" [J. Chem. Phys. 110, 11700 (1999)]
K. C. Huang, R. J. Needs, G. Rajagopal
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 λ if the nodal surface depends on λ.
Create a lesson
Related papers
Knots in Condensed Matters
Y. M. Cho
Bouchaud's model exhibits two different aging regimes in dimension one
Gerard Ben Arous, Jiri Cerny
Periodic diffraction patterns for 1D quasicrystals
Pawel Buczek, Lorenzo Sadun, Janusz Wolny
Adiabatic association of ultracold molecules via magnetic field tunable interactions
Krzysztof Goral, Thorsten Koehler, Simon A. Gardiner et al.
High-Temperature Atomic Superfluidity in Lattice Boson-Fermion Mixtures
F. Illuminati, A. Albus
Constructive Methods of Invariant Manifolds for Kinetic Problems
A. N. Gorban, I. V. Karlin, A. Yu. Zinovyev