| DFT |
Density Functional Theory |
|
-C |
-cristobalite |
|
-Q |
-quartz |
| a-SiO
|
Amorphous silicon dioxide |
| CT |
Charge transition |
| ODC |
Oxygen deficient center |
| EPR |
Electron paramagnetic resonance |
| Opal-CT |
Opal cristobalite tridymite |
| LDA |
Local density approximation |
| GTH |
Goedecker-Teter-Hutter |
| BFGS |
Broyden–Fletcher–Goldfarb–Shanno |
| XC |
Exchange-correlation |
| PBE |
Perdew-Burke-Ernzerhof |
| ADMM |
Auxiliary density matrix method |
| TD-DFT |
Time-dependent density functional theory |
| TC-LRC |
Truncated coulomb long-range correction |
| NEB |
Nudged elastic band |
| CI-NEB |
Climbing image nudged elastic band |
| GGA |
Generalized gradient approximation |
| HSE |
Heyd-Scuseria-Ernzerhof |
| VB |
Valence band |
| CB |
Conduction band |
| CBM |
Conduction band minimum |
| CTL |
Charge transition level |
| TS |
Transition state |
| OA |
Optical absorption |
| AE |
all-electron |