Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method

Autor: Smiga, Szymon, Franck, Odile, Mussard, Bastien, Buksztel, Adam, Grabowski, Ireneusz, Luppi, Eleonora, Toulouse, Julien

We introduce an orbital-optimized double-hybrid (DH) scheme using the optimized-effective-potential (OEP) method. The orbitals are optimized using a local potential corresponding to the complete exchange-correlation energy expression including the se

Externí odkaz: http://arxiv.org/abs/1607.05481

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

Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method

Autor: Odile Franck, E. Luppi, Julien Toulouse, Szymon Śmiga, Ireneusz Grabowski, Adam Buksztel, Bastien Mussard

Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2016, 145, pp.144102. ⟨10.1063/1.4964319⟩
The Journal of chemical physics 145 (2016). doi:10.1063/1.4964319
info:cnr-pdr/source/autori:Smiga S.; Franck O.; Mussard B.; Buksztel A.; Grabowski I.; Luppi E.; Toulouse J./titolo:Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method/doi:10.1063%2F1.4964319/rivista:The Journal of chemical physics/anno:2016/pagina_da:/pagina_a:/intervallo_pagine:/volume:145
Journal of Chemical Physics, 2016, 145, pp.144102. ⟨10.1063/1.4964319⟩

We introduce an orbital-optimized double-hybrid (DH) scheme using the optimized-effective-potential (OEP) method. The orbitals are optimized using a local potential corresponding to the complete exchange-correlation energy expression including the se

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d1769484ff21270ad65a8dc6953c0de1
https://hal.sorbonne-universite.fr/hal-01346158

The Correlation Effects in Density Functional Theory Along the Dissociation Path

Autor: Adam Buksztel, Szymon Śmiga, Ireneusz Grabowski

Standard, density-dependent, density functional theory (DFT) and ab initio DFT (in a context of optimized effective potential—OEP) calculations for a few weakly interacting systems (He 2 , Ne 2 , ArNe) at nonequilibrium geometries up to near dissoc

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9ba5f5bfa3e27eccacaad75e9b1ef242
https://doi.org/10.1016/bs.aiq.2015.07.002

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

Autor: I. Grabowski [1], E. Fabiano [2], A. M. Teale [3, S. ?miga [1], A. Buksztel [1], F. Della Sala [2

Publikováno v: Journal of physical chemistry (1896. Online) 141 (2014). doi:10.1063/1.4887097
info:cnr-pdr/source/autori:I. Grabowski [1], E. Fabiano [2], A. M. Teale [3,4], S. ?miga [1], A. Buksztel [1], F. Della Sala [2,5]/titolo:Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method/doi:10.1063%2F1.4887097/rivista:Journal of physical chemistry (1896. Online)/anno:2014/pagina_da:/pagina_a:/intervallo_pagine:/volume:141

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: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3e5f011aa4a0fd9c3dd1915932ddb77a
https://pubmed.ncbi.nlm.nih.gov/25028005