Zobrazeno 1 - 10
of 238
pro vyhledávání: '"Piris, Mario"'
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:
Piris, Mario
This chapter provides a comprehensive review of fundamental concepts related to approximate natural orbital functionals (NOFs), emphasizing their significance in quantum chemistry and physics. Focusing on fermions, the discussion excludes considerati
Externí odkaz:
http://arxiv.org/abs/2312.07163
In this work, we extend the Piris natural orbital functionals (PNOFs) to excited states by coupling their reconstructed second-order reduced density matrices with the extended random-phase approximation (ERPA). We have named the general implementatio
Externí odkaz:
http://arxiv.org/abs/2311.05504
This work combines for the first time ab initio molecular dynamics (AIMD) within the Born-Oppenheimer approximation, with a global natural orbital functional (GNOF), an approximate functional of the one-particle reduced density matrix. The most promi
Externí odkaz:
http://arxiv.org/abs/2311.04802
The relative stability of the singlet, triplet, and quintet spin states of Iron(II) porphyrin (FeP) represents a challenging problem for electronic structure methods. While it is currently accepted that the ground state is a triplet, multiconfigurati
Externí odkaz:
http://arxiv.org/abs/2212.01640
This work assesses the performance of the recently proposed global natural orbital functional (GNOF) against the charge delocalization error. GNOF provides a good balance between static and dynamic electronic correlation leading to accurate total ene
Externí odkaz:
http://arxiv.org/abs/2212.01597
Autor:
Franco, Lizeth, Bonfil-Rivera, Iván A., Huan Lew-Yee, Juan Felipe, Piris, Mario, M. del Campo, Jorge, Vargas-Hernández, Rodrigo A.
Publikováno v:
Journal of Chemical Physics; 6/28/2024, Vol. 160 Issue 24, p1-9, 9p
Autor:
Montero-Cabrera, Luis A., Montero-Alejo, Ana L., Aspuru-Guzik, Alan, García de la Vega, José M., Piris, Mario, Díaz-Fernández, Lourdes A., Pérez-Badell, Yoana, Guerra-Barroso, Alberto, Alfonso-Ramos, Javier E., Rodríguez, Javier, Fuentes, María E., de Armas, Carlos M.
Publikováno v:
Journal of Chemical Physics; 6/7/2024, Vol. 160 Issue 21, p1-15, 15p
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:
Piris, Mario
Publikováno v:
Physical Review Letters 127, 233001 (2021)
The current work presents a natural orbital functional (NOF) for electronic systems with any spin value independent of the external potential being considered, that is, a global NOF (GNOF). It is based on a new two-index reconstruction of the two-par
Externí odkaz:
http://arxiv.org/abs/2112.02119