Water dimer properties in the gradient-c
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K. Laasonen; F. Csajka; M. Parrinello
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Article
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1992
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Elsevier Science
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English
โ 192 KB
Using a gradient-corrected version of the local density approximation to the energy density functional we calculate the structural properties of the water dimer. We find that without gradient corrections the local density approximation gives realistic results for the intramolecular properties, but f