| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1279154 | International Journal of Hydrogen Energy | 2011 | 4 Pages |
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.
► A method to avoid the finite size error in Quantum Monte Carlo. ► The calculated dissociation energy of MgH2 is of chemical accuracy. ► The enthalpy of formation of MgH2 is calculated.
Related Topics
Physical Sciences and Engineering
Chemistry
Electrochemistry
Authors
Geyong Mao, Xianru Hu, Xuebin Wu, Yunchuan Dai, Shibing Chu, Jianbo Deng,