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Monte Carlo simulations of water clusters on a parallel computer using an ab initio potential
Author(s) -
Akhmatskaya Elena V.,
Cooper Matthew D.,
Burton Neil A.,
Masters Andrew J.,
Hillier Ian H.
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)74:6<709::aid-qua11>3.0.co;2-a
Subject(s) - ab initio , monte carlo method , statistical physics , basis set , weighting , quantum monte carlo , quantum , coupled cluster , boltzmann constant , basis (linear algebra) , ab initio quantum chemistry methods , chemistry , physics , density functional theory , computational chemistry , quantum mechanics , molecule , mathematics , statistics , geometry , acoustics
We performed a simulation of a cluster of five water molecules at 300 K using an ab initio potential. In our first study, the interactions were calculated at the Hartree–Fock level using a 6‐31G* basis set. A parallel big move (hybrid) Monte Carlo algorithm was used to conduct this modeling. We compared the results obtained for this “quantum” system with those obtained from a conventional simulation employing an effective pair potential. We also estimated properties of the quantum system in terms of the configurations generated by the conventional simulation by employing the appropriate Boltzmann weighting. These estimates are in good agreement with those obtained from the full quantum simulation. We then repeated the Boltzmann weighting method, but this time using the BLYP density functional in our ab initio calculations, so as to include correlation effects. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 74: 709–719, 1999