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Electronic and structural properties of sodium clusters

✍ Scribed by JoséLuis Martins; Jean Buttet; Roberto Car

Book ID
118985993
Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
47 KB
Volume
156
Category
Article
ISSN
0039-6028

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Structural and electronic properties of
Structural and electronic properties of sodium metasilicate
✍ Feng Liu; S.H. Garofalini; R.D. King-Smith; David Vanderbilt 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 440 KB

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