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| 论文编号: |
1222140120140245 |
| 第一作者所在部门: |
煤转化国家重点实验室 |
| 中文论文题目: |
Choosing a proper exchange–correlation functional for the computational catalysis on surface
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| 英文论文题目: |
Choosing a proper exchange–correlation functional for the computational catalysis on surface
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| 论文题目英文: |
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| 作者: |
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| 论文出处: |
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| 刊物名称: |
Phys.Chem.Chem.Phys.
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| 年: |
2014
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| 卷: |
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| 期: |
16 |
| 页: |
18563-18569 |
| 联系作者: |
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| 收录类别: |
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| 影响因子: |
4.198
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| 摘要: |
To choose a proper functional among the diverse density functional approximations of the electronic
exchange–correlation energy for a given system is the basis for obtaining accurate results of theoretical
calculations. In this work, we first propose an approach by comparing the calculatedDE0 with the theoretical
reference data based on the corresponding experimental results in a gas phase reaction. With
DE 0 being a criterion, the three most typical and popular exchange–correlation function |
| 英文摘要: |
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| 外单位作者单位: |
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| 备注: |
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