Quantum Monte Carlo Simulation of Nanoscale MgH 2 Cluster Thermodynamics
β Scribed by Wu, Zhigang; Allendorf, Mark D.; Grossman, Jeffrey C.
- Book ID
- 123612038
- Publisher
- American Chemical Society
- Year
- 2009
- Tongue
- English
- Weight
- 233 KB
- Volume
- 131
- Category
- Article
- ISSN
- 0002-7863
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π SIMILAR VOLUMES
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
The thermodynamic state function free energy F(T, ~N) as function of the cluster distribution N and the thermodynamic parameters (temperature T and volume V) is calculated in the canonical ensemble. With the help of the Legendre transformatton we get all other state functions for different boundary
## Selected thermodyrkmic properties of solid Nz z&e investigated.by canying out cIa.ssical Monte Carlo cahfafions for a system of 108 rigid linear molecules initially disposed in the cubic Pa3 structure ami interactir? vi3 M$A.Eunard-Jones pair potentials between their ends. One run was carried o