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 |