Monte Carlo simulations of water clusters on a parallel computer using an ab initio potential

✍ Scribed by Elena V. Akhmatskaya; Matthew D. Cooper; Neil A. Burton; Andrew J. Masters; Ian H. Hillier

• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: English
• Weight: 269 KB
• Volume: 74
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1999)74:6<709::aid-qua11>3.0.co;2-a

✦ Synopsis

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 U Ž . 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.