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Communication: Reduced density matrices in molecular systems: Grand-canonical electron states

Autor: Bochicchio, R.C., Miranda-Quintana, R.A., Rial, D.

Publikováno v: J Chem Phys 2013;139(19)
Biblioteca Digital (UBA-FCEN)
Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron:UBA-FCEN

Grand-canonical like descriptions of many electron atomic and molecular open systems which are characterized by a non-integer number of electrons are presented. Their associated reduced density matrices (RDMs) are obtained by introducing the contract

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______3056::85850f1cf0263af3d5bd77268fd97306

On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrix

Autor: Alcoba, D.R., Bochicchio, R.C., Lain, L., Torre, A.

Publikováno v: J Chem Phys 2010;133(14)
Biblioteca Digital (UBA-FCEN)
Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron:UBA-FCEN

In this paper we propose a functional of the many-body cumulant of the second-order reduced density matrix within the spin-free formalism of quantum chemistry which quantifies the idea of electron correlation and allows one to detect spin entanglemen

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______3056::ef48e1272edcc432273978d2fa65342c

Energy decompositions according to physical space partitioning schemes: Treatments of the density cumulant

Autor: Alcoba, D.R., Torre, A., Lain, L., Bochicchio, R.C.

Publikováno v: J Chem Phys 2007;127(10)
Biblioteca Digital (UBA-FCEN)
Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron:UBA-FCEN

This article is a continuation of our previous paper on schemes of energy decompositions of molecular systems in the real space [D. R. Alcoba, J. Chem. Phys. 122, 074102 (2005)] now using correlated state functions. We study, according to physical ar

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______3056::0ac75d3ec43ce954c8ecf92d0729b7da

Energy decompositions according to physical space partitioning schemes

Autor: Alcoba, D.R., Torre, A., Lain, L., Bochicchio, R.C.

Publikováno v: J Chem Phys 2005;122(7)
Biblioteca Digital (UBA-FCEN)
Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron:UBA-FCEN

This work describes simple decompositions of the energy of molecular systems according to schemes that partition the three-dimensional space. The components of those decompositions depend on one and two atomic domains thus providing a meaningful chem

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______3056::0176d2fac7f086714fa4377afbb08ffa