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Kim, Kwang S.
Center for Superfunctional Materials (CSM)
Research Interests
  • Theoretical/experimental nanosciences, molecular electronics spectroscopy, energy materials

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Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction

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Title
Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction
Author
Willow, Soohaeng YooSalim, Michael A.Kim, Kwang S.Hirata, So
Issue Date
2015-09
Publisher
NATURE PUBLISHING GROUP
Citation
SCIENTIFIC REPORTS, v.5, pp.14358
Abstract
A direct, simultaneous calculation of properties of a liquid using an ab initio electron-correlated theory has long been unthinkable. Here we present structural, dynamical, and response properties of liquid water calculated by ab initio molecular dynamics using the embedded-fragment spin-component-scaled second-order many-body perturbation method with the aug-cc-pVDZ basis set. This level of theory is chosen as it accurately and inexpensively reproduces the water dimer potential energy surface from the coupled-cluster singles, doubles, and noniterative triples with the augcc-pVQZ basis set, which is nearly exact. The calculated radial distribution function, self-diffusion coefficient, coordinate number, and dipole moment, as well as the infrared and Raman spectra are in excellent agreement with experimental results. The shapes and widths of the OH stretching bands in the infrared and Raman spectra and their isotropic-anisotropic Raman noncoincidence, which reflect the diverse local hydrogen-bond environment, are also reproduced computationally. The simulation also reveals intriguing dynamic features of the environment, which are difficult to probe experimentally, such as a surprisingly large fluctuation in the coordination number and the detailed mechanism by which the hydrogen donating water molecules move across the first and second shells, thereby causing this fluctuation
URI
https://scholarworks.unist.ac.kr/handle/201301/17450
URL
http://www.nature.com/articles/srep14358
DOI
10.1038/srep14358
ISSN
2045-2322
Appears in Collections:
CHM_Journal Papers
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