COMP 87 |
| Water the most important liquid on Earth. Due to its critical role in many chemical and biological processes, a detailed understanding of the structural and dynamical properties of water is essential. As a result of many experimental and theoretical studies, a qualitative picture of the local solvation shell structure and dynamics of liquid water has emerged. Unfortunately, the results obtained from different ab initio molecular dynamics (AIMD) studies of liquid water do not always agree with each other and often show disagreement with experiment. It has been even argued that the lack of agreement results from an irreproducibility of AIMD simulations of liquid water at ambient condition leading to a wide range of structural and dynamical properties.[1] Recently, this issue has been addressed by the another computational approach employing a discrete variable representation (DVR) basis set rather than plane wave basis set.[2] This study showed more accurate RDF values compared to earlier works. In an effort to access this problem we performed series of AIMD very near the complete basis set limit. Comparison with the results obtained with the common setup demonstrates the effects basis set completeness on the structural and dynamic properties of liquid water. References 1. J. G. Grossman, E. Schwegler, E. W. Draeger, F. Gygi, and G. Galli, J. Chem. Phys. 120 (2004), 300.; E. Schwegler, J. C. Grossman, F. Gygi, and G. Galli, J. Chem. Phys. 121 (2004), 5400. 2. H.-S. Lee and M. E. Tuckerman J. Chem. Phys. 125 (2006), 154507; H.-S. Lee and M. E. Tuckerman J. Chem. Phys. 126 (2007), 164501. |
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Computational Phase Equilibria
8:00 AM-11:50 AM, Tuesday, April 8, 2008 Morial Convention Center -- Rm. 337, Oral
Division of Computers in Chemistry |