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Journal of Chemical Physics / Volume 121 / Issue 11 / ARTICLES / Theoretical Methods and Algorithms

J. Chem. Phys. 121, 5133 (2004); http://dx.doi.org/10.1063/1.1785780 (10 pages)

Solvent effects on electronic properties from Wannier functions in a dimethyl sulfoxide/water mixture

Barbara Kirchner1 and Jürg Hutter2

1Lehrstuhl für Theoretische Chemie der Universität Bonn, Wegelerstrasse 12, 53115 Bonn, Germany
2Physical Chemistry Institute, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland

(Received 20 May 2004; accepted 30 June 2004)

We present an efficient implementation for the calculation of maximally localized Wannier functions (MLWFs) during parallel Car-Parrinello molecular dynamics simulations. The implementation is based on a block Jacobi method. The calculation of MLWFs results in only a moderate (10%–20%) increase in computer time. Consequently it is possible to calculate MLWFs routinely during Car-Parrinello simulations. The Wannier functions are then applied to derive molecular dipole moments of dimethyl sulfoxide (DMSO) in gas phase and aqueous solution. We observe a large increase of the local dipole moment from 3.97 to 7.39 D. This large solvent effect is caused by strong hydrogen bonding at the DMSO oxygen atom and methyl groups. Decomposing the dipole moment into local contributions from the S-O bond and the methyl groups is used to understand the electrostatic response of DMSO in aqueous solution. A scheme is given to derive charges on individual atoms from the MLWFs using the D-RESP methodology. The charges also display large solvent effects and give insight into the transferability of recent force field models for DMSO. © 2004 American Institute of Physics.

© 2004 American Institute of Physics

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KEYWORDS and PACS

Keywords

solvent effects, organic compounds, localised states, molecular dynamics method, molecular moments, molecular force constants, Wannier functions, hydrogen bonds, molecular electronic states, water

PACS

  • 71.55.Jv

    Disordered structures; amorphous and glassy solids

  • 71.15.Pd

    Molecular dynamics calculations (Car-Parrinello) and other numerical simulations

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.1785780

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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