Dataset - B2FIND

Finite-size corrections of defect energy levels involving ionic polarization

We develop a scheme for finite-size corrections of vertical transition energies and single-particle energy levels involving defect states with built-in ionic polarization in...
Accurate optical spectra through time-dependent density functional theory bas...

We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to...

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2 datasets found