Table 2 The fundamental band gaps, pure dephasing times, canonically averaged root mean squared nonadiabatic couplings (NACs), and electron-hole nonradiative lifetimes of stoichiometric TiO2 and GaAs, calculated by different exchange-correlation functionals, including density functional theory (DFT) PBE functional, DFT-PBE with band gap corrected by scissor operation, and machine learning hybrid functional ML-HSE06

From: Advancing nonadiabatic molecular dynamics simulations in solids with E(3) equivariant deep neural hamiltonians

 

Functional

DFT-PBE

DFT-Scissor

ML-HSE06

TiO2

Bandgap (eV)

1.79

3.22

3.22

 

Dephasing (fs)

16.5

16.5

15.3

 

NAC (meV)

0.77

0.77

0.43

 

Lifetime (ns)

45.6

153.7

465.6

GaAs

Bandgap (eV)

0.61

1.39

1.39

 

NAC \({d}_{{{{\rm{VBM-2}}}}}^{{{{\rm{CBM}}}}}\) (meV)

0.86

0.86

0.41

 

NAC \({d}_{{{{\rm{VBM-1}}}}}^{{{{\rm{CBM}}}}}\) (meV)

0.81

0.81

0.53

 

NAC \({d}_{{{{\rm{VBM}}}}}^{{{{\rm{CBM}}}}}\) (meV)

0.61

0.61

0.43

 

Lifetime (ns)

0.84

4.9

19.4

  1. For GaAs, the NACs between conduction band minimum (CBM) and three nearly degenerate valance band maximums (VBM) are considered.
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