Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn-Sham Calculations.

ABSTRACT: Quasiparticle energies and fundamental band gaps in particular are critical properties of molecules and materials. It was rigorously established that the generalized Kohn-Sham HOMO and LUMO orbital energies are the chemical potentials of electron removal and addition and thus good approximations to band edges and fundamental gaps from a density functional approximation (DFA) with minimal delocalization error. For other quasiparticle energies, their connection to the generalized Kohn-Sham orbital energies has not been established but remains highly interesting. We provide the comparison of experimental quasiparticle energies for many finite systems with calculations from the GW Green function and localized orbitals scaling correction (LOSC), a recently developed correction to semilocal DFAs

SUBMITTER: Mei Y 

PROVIDER: S-EPMC6445661 | biostudies-literature | 2019 Jan

REPOSITORIES: biostudies-literature