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Na publikacji autorka Srebro-Hooper Monika podpisana jako Srebro Monika.
language:
English
journal language:
English
abstract in English:
In the framework of determining system-specific long-range corrected
density functionals, the question is addressed whether such functionals, tuned to satisfy the
condition
$-\varepsilon^{HOMO}$
= IP or other energetic criteria, provide accurate electron densities. A
nonempirical physically motivated two-dimensional tuning of range-separated hybrid
functionals is proposed and applied to the particularly challenging case of a molecular
property that depends directly on the ground-state density: the copper electric field gradient
(EFG) in CuCl. From a continuous range of functional parametrizations that closely satisfy $-\varepsilon^{HOMO}$
= IP and the correct asymptotic behavior of the potential, the one that best fulfills
the straight-line behavior of
E
(
N
), the energy as a function of a fractional electron number
N
, was found to provide the most accurate electron density as evidenced by calculated
EFGs. The functional also performs well for related Cu systems.
affiliation:
Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego