Water clusters to nanodrops: A tight-binding density functional study

Pere Miró, Chris Cramer

Research output: Contribution to journalArticlepeer-review

22 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)1837-1843
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume15
Issue number6
DOIs
StatePublished - Feb 14 2013

Fingerprint Dive into the research topics of 'Water clusters to nanodrops: A tight-binding density functional study'. Together they form a unique fingerprint.

Cite this