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. 2023 Feb 7;16(4):1382. doi: 10.3390/ma16041382
DFT Density Functional Theory
α-C α-cristobalite
α-Q α-quartz
a-SiO2 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