Daniel Valencia

Problem:

• Interfaces often include amorphous materials
• Standard TB is ill-parametrized for broken bonds and amorphous materials

Objective:

• Model amorphous materials with broken or irregulars bonds
• Construct a model using a chemistry basis set
• Implement Extended Hückel (EH), a non-orthogonal basis, in N5
• Validate EH implementation

Approach:

• Enable large scale devices beyond DFT
• Benchmark against ATK

Results:

• EH implementation matches ATK within 10-8 eV