| 报告题目 | Self-interaction corrected DFT calculations of band gaps, defect states in oxides and magnetic properties of iron nanoclusters |
| 报告人 | Dr. Elvar Jónsson |
| 报告人单位 | Department of Physics, Aalto University, Finland |
| 报告时间 | 2016-05-25 |
| 报告地点 | 合肥微尺度物质科学国家实验室九楼会议室（9004） |
| 主办单位 | 合肥微尺度物质科学国家实验室、国际功能材料量子设计中心（ICQD） |
| 报告介绍 | Abstract：
While Kohn-Sham density functional theory (KS-DFT) has been extremely successful and is now widely used in the studies of molecules and condensed matter it has several shortcomings. This is mainly due to the self-interaction error (SIE) inherent in practical implementations of the method. This, for example, makes the description of energy levels in semi-conductors, localized defect states and magnetic states of small metallic clusters problematic. The Perdew-Zunger self-interaction correction (PZ-SIC) method is a way to correct for the spurious SIE, and as a result is successful in describing a wide variety of systems where commonly used GGA as well as hybrid functionals fail. Calculations using a variational, self-consistent implementation of PZ-SIC based on complex optimal orbitals is shown to give accurate results for band-gaps for a wide range of materials, as well as localized defect states associated with substitutional defects in semi-conductors. Also, magnetic states in small iron clusters in the size range of 10 to 55 atoms is found to be in close agreement with experiments, except for anomalous results on Fe13 cation.
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