Title of article
Benchmark Quantum Monte Carlo calculation of the enthalpy of formation of MgH2
Author/Authors
Mao، نويسنده , , Geyong and Hu، نويسنده , , Xianru and Wu، نويسنده , , Xuebin and Dai، نويسنده , , Yunchuan and Chu، نويسنده , , Shibing and Deng، نويسنده , , Jianbo، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2011
Pages
4
From page
8388
To page
8391
Abstract
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 MgH2 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 MgH2 solid.
Keywords
Magnesium hydride , quantum Monte Carlo , Isolated cluster , dissociation energy
Journal title
International Journal of Hydrogen Energy
Serial Year
2011
Journal title
International Journal of Hydrogen Energy
Record number
1666326
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