ALDA	Adiabatic local density approximation
BN	Boron nitride
DFT	Density functional theory
DFT-D	Dispersion-correction density functional theory
DOS	Density of states
GGA	Generalized gradient approximation
HOMO	Highest occupied molecular orbital
LIBs	Lithium-ion batteries
LUMO	Lowest unoccupied molecular orbital
MIBs	Magnesium-ion batteries
PBE	Perdew–Burke–Ernzerhof exchange-correlation functional
TDDFT	Time-dependent density functional theory
XC	Exchange-correlation