Zobrazeno 1 - 10
of 83
pro vyhledávání: '"Śmiga, S."'
The development of kinetic energy (KE) functionals is one of the current challenges in density functional theory (DFT). The Yukawa non-local KE functionals [Phys. Rev. B 103, 155127 (2021)] have been shown to describe accurately the Lindhard response
Externí odkaz:
http://arxiv.org/abs/2304.00754
Adiabatic connection models (ACMs), which interpolate between the limits of weak and strong interaction, are powerful tools to build accurate exchange-correlation functionals. If the exact weak-interaction expansion from second-order perturbation the
Externí odkaz:
http://arxiv.org/abs/2202.11531
Autor:
Fabiano, E., Śmiga, S., Giarrusso, S., Daas, T. J., Della Sala, F., Grabowski, I., Gori-Giorgi, P.
We have studied the correlation potentials produced by various adiabatic connection models (ACM) for several atoms and molecules. The results have been compared to accurate reference potentials (coupled cluster and quantum Monte Carlo results) as wel
Externí odkaz:
http://arxiv.org/abs/1810.08458
Publikováno v:
Phys. Rev. B 95, 115153 (2017)
We investigate a highly-nonlocal generalization of the Lindhard function, given by the jellium-with-gap model. We find a band-gap-dependent gradient expansion of the kinetic energy, which performs noticeably well for large atoms. Using the static lin
Externí odkaz:
http://arxiv.org/abs/1705.06034
Publikováno v:
J. Chem. Phys. 146, 064105 (2017)
The development of semilocal models for the kinetic energy density (KED) is an important topic in density functional theory (DFT). This is especially true for subsystem DFT, where these models are necessary to construct the required non-additive embe
Externí odkaz:
http://arxiv.org/abs/1702.04154
Publikováno v:
J. Chem. Phys. 142, 154121 (2015)
We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded systems. Meta-GGA functionals depend on the Kohn-Sham
Externí odkaz:
http://arxiv.org/abs/1505.00598
Publikováno v:
J. Chem. Phys. 141, 024113 (2014)
The performance of correlated optimized effective potential (OEP) functionals based on the spin-resolved second-order correlation energy is analyzed. The relative importance of singly- and doubly- excited contributions as well as the effect of scalin
Externí odkaz:
http://arxiv.org/abs/1407.8096
Publikováno v:
Mol. Phys. 112, 700 (2014)
We present a density difference based analysis for a range of orbital--dependent Kohn--Sham functionals. Results for atoms, some members of the neon isoelectronic series and small molecules are reported and compared with ab initio wave-function calcu
Externí odkaz:
http://arxiv.org/abs/1311.1299
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