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Benchmark Quantum Monte Carlo calculation of the enthalpy of formation of MgH2

โœ Scribed by Geyong Mao; Xianru Hu; Xuebin Wu; Yunchuan Dai; Shibing Chu; Jianbo Deng

Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
405 KB
Volume
36
Category
Article
ISSN
0360-3199

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โœฆ Synopsis

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, and the result shows that there is only 0.6 kJ/mol difference from the experimental results. This method can be a benchmark simulation of MgH 2 solid.

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