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Parameterisation of density functional tight binding theory for transport modelling in nanoscale devices: including the repulsive potential

phwkyab - Posted on 17 October 2016

Project Description: 

Computational nanoscience:
1. Create atomic nano-structures by means of molecular dynamics (MD)
2. Optimise the structures by means of density functional theory (DFT), and/or density functional tight binding (DFTB) theory
3. Opitimize DFTB parameters
4. Compute electronic, dielectric and transport properties of nano-devices by means of DFT and DFTB.

Research Project Details
Project Duration: 
06/2016 to 05/2017
Project Significance: 
The primary long-term impact is in the delivery of enabling technology for research in quantum transport by means of DFTB. It is of great relevance to contemporary society as it aims to provide better means of theoretical research and development in semiconductor and clean energy technologies. The project is supported by Seed Funding for Basic Research, grant number: 201601159017