Zobrazeno 1 - 10
of 63
pro vyhledávání: '"Mitxelena, Ion"'
Autor:
Mitxelena, Ion, Piris, Mario
In the past decade, natural orbital functional (NOF) approximations have emerged as prominent tools for characterizing electron correlation. Despite their effectiveness, these approaches, which rely on natural orbitals and their associated occupation
Externí odkaz:
http://arxiv.org/abs/2403.03554
Autor:
Mitxelena, Ion, Piris, Mario
This work assess the reliability of the recently proposed [Phys. Rev. Lett. 127, 233001, 2021] global natural orbital functional (GNOF) in the treatment of the strong electron correlation regime. We first use an H10 benchmark set of four hydrogen mod
Externí odkaz:
http://arxiv.org/abs/2203.12447
Autor:
Mitxelena, Ion, Piris, Mario
Analytic energy gradients with respect to nuclear motion are derived for non-singlet compounds in the natural orbital functional theory. We exploit the formulation for multiplets in order to obtain a simple formula valid for any many-electron system
Externí odkaz:
http://arxiv.org/abs/2005.02333
Autor:
Piris, Mario, Mitxelena, Ion
The natural orbital functional theory (NOFT) has emerged as an alternative formalism to both density functional (DF) and wavefunction methods. In NOFT, the electronic structure is described in terms of the natural orbitals (NOs) and their occupation
Externí odkaz:
http://arxiv.org/abs/2004.06142
Autor:
Mitxelena, Ion, Piris, Mario
The one-particle reduced density matrix functional theory in its natural orbital functional (NOF) version is used to study strongly correlated electrons. We show the ability of the Piris NOF 7 (PNOF7) to describe non-dynamic correlation effects in on
Externí odkaz:
http://arxiv.org/abs/1912.09312
Autor:
Mitxelena, Ion, Piris, Mario
This work deals with the problem of strongly correlated electrons in two-dimensions (2D). We give a reduced density matrix (RDM) based tool through which the ground-state energy is given as a functional of the natural orbitals and their occupation nu
Externí odkaz:
http://arxiv.org/abs/1911.10157
Autor:
Quintero-Monsebaiz, Raul, Mitxelena, Ion, Rodríguez-Mayorga, Mauricio, Vela, Alberto, Piris, Mario
Publikováno v:
Journal of Physics: Condensed Matter 2019
Natural orbital functional theory is considered for systems with one or more unpaired electrons. An extension of the Piris natural orbital functional (PNOF) based on electron pairing approach is presented, specifically, we extend the independent pair
Externí odkaz:
http://arxiv.org/abs/1901.06942
Publikováno v:
European Physical Journal B: Condensed Matter and Complex Systems (2018)
Any rigorous approach to first-order reduced density (1RDM) matrix functional theory faces the phase dilemma, that is, having to deal with a large number of possible combinations of signs in terms of the electron-electron interaction energy. This pro
Externí odkaz:
http://arxiv.org/abs/1804.06282
Autor:
Mitxelena, Ion, Piris, Mario
Publikováno v:
Journal of Mathematical Chemistry (2018)
The analytic energy gradients in the atomic orbital representation have recently been published (J. Chem. Phys. 146, 014102, 2017) within the framework of the natural orbital functional theory (NOFT). We provide here an alternative expression for the
Externí odkaz:
http://arxiv.org/abs/1802.05887
Autor:
Mitxelena, Ion, Piris, Mario
The analytic energy gradients with respect to nuclear motion are derived for natural orbital functional (NOF) theory. The resulting equations do not require to resort to linear-response theory, so the computation of NOF energy gradients is analogous
Externí odkaz:
http://arxiv.org/abs/1612.04673