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Dielectric Properties of Ice and Liquid Water from First-Principles Calculations

✍ Scribed by Lu, Deyu; Gygi, François; Galli, Giulia

Book ID
120198621
Publisher
The American Physical Society
Year
2008
Tongue
English
Weight
933 KB
Volume
100
Category
Article
ISSN
0031-9007

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We study, from first principles, structural, electronic, and bonding properties of liquid water. Our system is twice as large as that used in previous ab initio simulations and our computed structural properties are in good agreement with the most recent neutron scattering experiments. Moreover, the