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 |