Quantum Monte Carlo Study of Water Molecule: A Preliminary Investigation
Nicole A. Benedek A , Irene Yarovsky A , Kay Latham A and Ian K. Snook A BA School of Applied Sciences, RMIT University, Melbourne 3001 VIC, Australia.
B Corresponding author. Email: ian.snook@rmit.edu.au
Australian Journal of Chemistry 57(12) 1229-1232 https://doi.org/10.1071/CH04135
Submitted: 24 May 2004 Accepted: 29 October 2004 Published: 8 December 2004
Abstract
The Quantum Monte Carlo (QMC) technique[1] offers advantages of good scaling with system size (number of electrons) and an ability to uniformly recover over 90% of the electron correlation energy, compared to the more conventional quantum chemistry approaches. For the water molecule in its ground state, it has been shown[2] that the QMC method gives results that are comparable in accuracy to those obtained by the best available conventional methods, while at the same time using much more modest basis sets than is necessary with these methods. Furthermore, the effect of the orbitals needed for these QMC calculations (which may be obtained from either Hartree–Fock or Density Functional Theory) has been investigated. Both the advantages and disadvantages of the QMC method are discussed.
Acknowledgements
We wish to thank Dr Mike Towler (Cavendish Laboratory, University of Cambridge) for his advice and help on QMC and on the running of CASINO. One of us (I.K.S.) would also like to thank Prof. Richard Needs (Cambridge) for useful discussions concerning the QMC method.
This work benefited from a grant of computer time from the Australian Partnership for Advanced Computing (APAC). N.A.B. acknowledges the financial support of an Australian Postgraduate Award.
[1]
W. M. C. Foulkes,
L. Mitas,
R. J. Needs,
G. Rajagopal,
Rev. Mod. Phys. 2001, 73, 33.
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