| Research Projects Supported by HKU's High Performance Computing Facilities |
| Researcher: |
| Mr Chi-yung Yam, Department of Chemistry |
| Project Title: |
| Linear-scaling Time-dependent Density Functional Theory |
| Project Description: |
| Development of localized density matrix method implemented at the time-dependent density-functional theory level. |
| Project Duration: |
| 2 years |
| Project Significance: |
|
The first linear-scaling time-dependent density-functional method is developed. This is an important milestone in the development of quantum chemistry, and implies that no major obstacle exists for density-functional theory simulation of complex systems. |
| Results Achieved: |
| Linear-scaling of time-dependent density-functional theory for excited state calculation is achieved. |
| Remarks on the Use of High Performance Computing Cluster: |
| We parallelized our code and test on the HPC Cluster. |
| Email Address: |
| yamcy@yangtze.hku.hk |