Structural, electronic, and bonding prop
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Silvestrelli, Pier Luigi; Parrinello, Michele
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Article
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1999
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American Institute of Physics
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English
β 373 KB
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