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|Title:||AN ACCURATE DESCRIPTION OF WATER USING THE MANY-BODY EXPANSION AND PERTURBATION THEORY||Authors:||OUYANG FENGCONG JOHN||Keywords:||Water, Many body expansion, Perturbation Theory, Molecular Clusters||Issue Date:||12-Aug-2016||Citation:||OUYANG FENGCONG JOHN (2016-08-12). AN ACCURATE DESCRIPTION OF WATER USING THE MANY-BODY EXPANSION AND PERTURBATION THEORY. ScholarBank@NUS Repository.||Abstract:||A theoretical description of large water clusters that is both accurate and efficient is being developed. To achieve that, the many-body expansion (MBE) was employed to decompose the total energies of these clusters into contributions from one-body monomer energies, two-body pairwise interactions, three-body non-additive interactions and so on. We found that the expected rapid convergence of the MBE by the four-body term is not always guaranteed and attributed it to significant basis set superposition effect (BSSE) from diffuse basis functions. A further analysis showed that the BSSE can be broken down into the undesirable basis set incompleteness error and important basis set extension effects. With the problem of many-body BSSE resolved, we employed perturbation theory to identify potentially significant many-body interactions. In particular, we found that many-body effects propagate in a chain-like manner, allowing for these effects to extend over large distances albeit in a directional manner.||URI:||http://scholarbank.nus.edu.sg/handle/10635/134919|
|Appears in Collections:||Ph.D Theses (Open)|
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