Výsledky vyhledávání

Report

Investigation of the exchange-correlation potential of functionals based on the adiabatic connection interpolation

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

Zobrazit plný text záznamu

Report

Accurate non-covalent interaction energies via an efficient MP2 scaling procedure

Autor: Fabiano, E., Della Sala, F., Grabowski, I.

Publikováno v: Chem. Phys. Lett. 635, 262 (2015)

Using the observed proportionality of CCSD(T) and MP2 correlation interaction energies [I. Grabowski, E. Fabiano, F. Della Sala, Phys. Chem. Chem. Phys. 15, 15485 (2013)] we propose a simple scaling procedure to compute accurate interaction energies

Externí odkaz: http://arxiv.org/abs/1507.03339

Zobrazit plný text záznamu

Report

Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method

Autor: Grabowski, I., Fabiano, E., Teale, A., Śmiga, S., Buksztel, A., Della Sala, F.

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

Zobrazit plný text záznamu

Report

A Density Difference Based Analysis of Orbital--Dependent Exchange--Correlation Functionals

Autor: Grabowski, I., Teale, A. M., Fabiano, E., Smiga, S., Buksztel, A., Della Sala, F.

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

Zobrazit plný text záznamu

Report

Simple non-empirical procedure for spin-component-scaled MP2 methods applied to the calculation of dissociation energy curve of noncovalently-interacting systems

Autor: Grabowski, I., Fabiano, E., Della Sala, F.

Publikováno v: Phys. Chem. Chem. Phys. 15, 15485 (2013)

We present a simple and non-empirical method to determine optimal scaling coefficients, within the (spin-component)-scaled MP2 approach, for calculating intermolecular potential energies of noncovalently-interacting systems. The method is based on an

Externí odkaz: http://arxiv.org/abs/1308.6153

Zobrazit plný text záznamu