Journal article
Water clusters to nanodrops: a tight-binding density functional study
Physical chemistry chemical physics : PCCP, Vol.15(6), pp.1837-1843
01/01/2013
DOI: 10.1039/c2cp43305b
PMID: 23247323
Abstract
We predict structures and energies of water clusters containing up to 100 waters with tight-binding density functional theory (DFTB). A per-hydrogen-bond energy correction is found to correct for systematic errors in the DFTB cluster energies. We compare the DFTB structures and energies to density functional theory (DFT) calculations and to the most accurate wave function theoretical (WFT) values available (ranging from coupled-cluster theory to second-order perturbation theory). After including the simple hydrogen bond correction, we achieve a root-mean-square difference of less than one kcal mol−1 with the best estimates. As DFTB optimizations are orders of magnitude faster than DFT or canonical MP2, it is apparent that DFTB is a very practical method for calculating large water cluster structures and, with the hydrogen bond correction, also energies.
Details
- Title: Subtitle
- Water clusters to nanodrops: a tight-binding density functional study
- Creators
- Pere Miro - University of MinnesotaChristopher J Cramer - University of Minnesota
- Resource Type
- Journal article
- Publication Details
- Physical chemistry chemical physics : PCCP, Vol.15(6), pp.1837-1843
- Publisher
- Royal Society of Chemistry
- DOI
- 10.1039/c2cp43305b
- PMID
- 23247323
- ISSN
- 1463-9076
- eISSN
- 1463-9084
- Language
- English
- Date published
- 01/01/2013
- Academic Unit
- Chemistry
- Record Identifier
- 9984618527702771
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