| CNT | Carbon nanotube |
| DFT | Density functional theory |
| DFTB | Density functional tight-binding |
| DOS | Density of states |
| EOM | Equation of motion |
| GF | Green’s functions |
| LDOS | Local density of states |
| NEGF | Non-equilibrium Green’s functions |
| NEMD | Non-equilibrium molecular dynamics |
| MD | Molecular dynamics |
| PA | Poly-acetylene |
| PE | Poly-ethylene |
| TD | Time-dependent |