| BLA | bond length alternation |
| CDFT | Constrained Density Functional Theory |
| DFT | Density Functional Theory |
| DOS | density of states |
| FFT | Fast Fourier Transform |
| RT-TDDFT | Real-Time Time-Dependent Density Functional Theory |
| TB | Tight Binding |
| TBI | TB wire model |
| TBImod | a crude modification of TB wire model |
| TBImodt4times | TBImod with four times greater transfer parameters |
| TDDFT | time-dependent DFT |
| TDKS | time-dependent Kohn-Sham |