Matthias Tan

Motivation:

• Extract TB parameters from DFT results (DFT energy bands & eigenfunctions)

Approach:

• Low rank approximation:H_DFT→H_TB
• constraint:
  • 1st NNs Interactions,
  • unity overlap matrix;
• optimize the TB basis functions to get reasonable TB parameters. targets: DFT bands & wavefunctions.

Results:

• Reasonable parameters and band structure is obtained by mapped TB Hamiltonian; .

Impact:

• New way of getting TB parameters; TB method now include more physics (wave functions)