Title

Basis-set optimization for first-principles simulation of liquid water

Authors

Authors

S. Kumar;P. K. Schelling

Comments

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Abbreviated Journal Title

Int. J. Quantum Chem.

Keywords

molecular dynamics; electronic structure; water; liquid structure; simulation; DENSITY-FUNCTIONAL THEORY; MOLECULAR-DYNAMICS SIMULATION; RADIAL-DISTRIBUTION FUNCTIONS; 1ST PRINCIPLES SIMULATIONS; MODEL; DIMER; PSEUDOPOTENTIALS; APPROXIMATION; ACCURACY; SYSTEMS; Chemistry, Physical; Mathematics, Interdisciplinary Applications; Physics, Atomic, Molecular & Chemical

Abstract

We describe simulation results for the structure and dynamics of liquid water using the SIESTA electronic structure approach. We find that the structure of water depends strongly on the particular basis set used. Applying a systematic approach to varying the basis set, we find that the basis set that results in good agreement with experimental binding energies for isolated water dimers also provides a reasonable description of the radial distribution functions of liquid water. We show that the structure of liquid water varies in a systematic fashion with the choice of basis set. Comparable to many other first-principles studies of liquid water using gradient-corrected density functionals, the liquid is somewhat overstructured. The possibility of further improvements through a better choice of the basis set is discussed. While improvements are likely, application to large-scale systems will require use of a computational algorithm whose computational cost scales linearly with system size. (C) 2006 Wiley Periodicals, Inc.

Journal Title

International Journal of Quantum Chemistry

Volume

107

Issue/Number

3

Publication Date

1-1-2007

Document Type

Article

Language

English

First Page

556

Last Page

566

WOS Identifier

WOS:000242706900005

ISSN

0020-7608

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