首页|Theoretical study of the effect of nonlocal short-range exchange on calculations of molecular excitation energies in the dielectric screened-exchange method
Theoretical study of the effect of nonlocal short-range exchange on calculations of molecular excitation energies in the dielectric screened-exchange method
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NSTL
Elsevier
We have previously proposed a dielectric screened-exchange approach in which the dielectric constant is used to describe system-dependent features of the electronic structures of materials (Chem. Phys. Lett., 466, pp. 91-94, 2008). In the present paper, we discuss the theoretical effects of the nonlocal short-range exchange term on molecular excitations and compare them with the effects of the local Slater approximation. We show that the nonlocal short-range term is useful in describing precisely the (excited) electronic structures of molecules with large HOMO-LUMO gaps. Conversely, the local Slater approximation works effectively for systems with small HOMO-LUMO gaps.
NSTL
Elsevier
