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Structural properties and enthalpy of formation of magnesium hydride from quantum Monte Carlo calculations

✍ Scribed by Pozzo, M.; Alfè, D.

Book ID
111688530
Publisher
The American Physical Society
Year
2008
Tongue
English
Weight
185 KB
Volume
77
Category
Article
ISSN
1098-0121

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An isolated cluster method has been implemented to avoid the finite size error in Quantum Monte Carlo (QMC). With this method, the dissociation energy of solid can be obtained by extrapolating several finite size clusters into infinite. As an example, the dissociation energy of MgH 2 is predicted, a