Benchmark Quantum Monte Carlo calculation of the enthalpy of formation of MgH2
| Autor: | Ge-Yong Mao, Yunchuan Dai, Jian-Bo Deng, Xuebin Wu, Shi-Bing Chu, Xian-Ru Hu |
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| Rok vydání: | 2011 |
| Předmět: |
Hydrogen
Renewable Energy Sustainability and the Environment Chemistry Quantum Monte Carlo Enthalpy Monte Carlo method Energy Engineering and Power Technology chemistry.chemical_element Condensed Matter Physics Bond-dissociation energy Fuel Technology Cluster (physics) Benchmark (computing) Dynamic Monte Carlo method Statistical physics |
| Zdroj: | International Journal of Hydrogen Energy. 36:8388-8391 |
| ISSN: | 0360-3199 |
| Popis: | 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. Copyright (C) 2011, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved. |
| Databáze: | OpenAIRE |
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