Simulating water with the self-consistent-charge density functional tight binding method: from molecular clusters to the liquid state.

Published

Journal Article

The recently developed self-consistent-charge density functional tight binding (SCCDFTB) method provides an accurate and inexpensive quantum mechanical solution to many molecular systems of interests. To examine the performance of the SCCDFTB method on (liquid) water, the most fundamental yet indispensable molecule in biological systems, we report here the simulation results of water in sizes ranging from molecular clusters to the liquid state. The latter simulation was achieved through the use of the linear scaling divide-and-conquer approach. The results of liquid water simulation indicate that the SCCDFTB method can describe the structural and energetics of liquid water in qualitative agreement with experiments, and the results for water clusters suggest potential future improvements of the SCCDFTB method.

Full Text

Duke Authors

Cited Authors

  • Hu, H; Lu, Z; Elstner, M; Hermans, J; Yang, W

Published Date

  • July 2007

Published In

Volume / Issue

  • 111 / 26

Start / End Page

  • 5685 - 5691

PubMed ID

  • 17474727

Pubmed Central ID

  • 17474727

Electronic International Standard Serial Number (EISSN)

  • 1520-5215

International Standard Serial Number (ISSN)

  • 1089-5639

Digital Object Identifier (DOI)

  • 10.1021/jp070308d

Language

  • eng