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Electronic and structural properties of sodium clusters

✍ Scribed by JoséLuis Martins; Jean Buttet; Roberto Car


Publisher
Elsevier Science
Year
1985
Weight
44 KB
Volume
156
Category
Article
ISSN
0167-2584

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The structure of sodium metasilicate has been determined for the first time based on a first-principles calculation. The total energy expressed in the local-density approximation is minimized using a preconditioned conjugate gradient algorithm. The Vanderbilt ultrasofi pseudopotential scheme is adop