Zobrazeno 1 - 10
of 77
pro vyhledávání: '"Sharkas, Kamal"'
Autor:
Sand, Andrew M., Hoyer, Chad. E., Sharkas, Kamal, Kidder, Katherine M., Lindh, Roland, Truhlar, Donald G., Gagliardi, Laura
Analytic gradient routines are a desirable feature for quantum mechanical methods, allowing for efficient determination of equilibrium and transition state structures and several other molecular properties. In this work, we present analytical gradien
Externí odkaz:
http://arxiv.org/abs/1709.04985
Autor:
Sharkas, Kamal, Wagle, Kamal, Santra, Biswajit, Akter, Sharmin, Zope, Rajendra R., Baruah, Tunna, Jackson, Koblar A., Perdew, John P., Peralta, Juan E.
Publikováno v:
Proceedings of the National Academy of Sciences of the United States of America, 2020 May . 117(21), 11283-11288.
Externí odkaz:
https://www.jstor.org/stable/26930949
Autor:
Sharkas, Kamal
Cette thèse rassemble des contributions méthodologiques aux méthodes hybrides en théorie de la fonctionnelle de la densité (DFT). La combinaison de la DFT et de plusieurs méthodes de fonction d'onde a été réalisée par séparation linéaire
Externí odkaz:
http://tel.archives-ouvertes.fr/tel-00931866
http://tel.archives-ouvertes.fr/docs/00/93/18/66/PDF/these_sharkas.pdf
http://tel.archives-ouvertes.fr/docs/00/93/18/66/PDF/these_sharkas.pdf
Autor:
Sansone, Giuseppe, Civalleri, Bartolomeo, Usvyat, Denis, Toulouse, Julien, Sharkas, Kamal, Maschio, Lorenzo
Publikováno v:
Journal of Chemical Physics, American Institute of Physics (AIP), 2015, 000, pp.000
Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order M{{\o}}ller-Plesset (MP2) perturbation theory for long-range electron-electron interactions have been implemented f
Externí odkaz:
http://arxiv.org/abs/1506.06467
We test the performance of a number of two- and one-parameter double-hybrid approximations, combining semilocal exchange-correlation density functionals with periodic local second-order M{\o}ller-Plesset (LMP2) perturbation theory, for calculating la
Externí odkaz:
http://arxiv.org/abs/1407.1011
Publikováno v:
Journal of Chemical Physics 140 (2014) 084107
We extend the previously proposed one-parameter double-hybrid density-functional theory [K. Sharkas, J. Toulouse, and A. Savin, J. Chem. Phys. 134, 064113 (2011)] to meta-generalized-gradient-approximation (meta-GGA) exchange-correlation density func
Externí odkaz:
http://arxiv.org/abs/1312.5274
Publikováno v:
Journal of Chemical Physics 137, 4 (2012) 044104
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the electron-electron inter
Externí odkaz:
http://arxiv.org/abs/1208.3541
We provide a rationale for a new class of double-hybrid approximations introduced by Br\'emond and Adamo [J. Chem. Phys. 135, 024106 (2011)] which combine an exchange-correlation density functional with Hartree-Fock exchange weighted by $\l$ and seco
Externí odkaz:
http://arxiv.org/abs/1108.6287
Publikováno v:
Journal of Chemical Physics 134, 6 (2011) 064113
We provide a rigorous derivation of a class of double-hybrid approximations, combining Hartree-Fock exchange and second-order Moller-Plesset correlation with a semilocal exchange-correlation density functional. These double-hybrid approximations cont
Externí odkaz:
http://arxiv.org/abs/1012.5823
Autor:
Withanage, Kushantha P. K., Sharkas, Kamal, Johnson, J. Karl, Perdew, John P., Peralta, Juan E., Jackson, Koblar A.
Publikováno v:
Journal of Chemical Physics; 4/7/2022, Vol. 156 Issue 13, p1-10, 10p