Zobrazeno 1 - 10
of 95
pro vyhledávání: '"Mayorga, Mauricio"'
Reduced density matrix functional theory (RDMFT) and coupled cluster theory restricted to paired double excitations (pCCD) are emerging as efficient methodologies for accounting for the so-called non-dynamic electronic correlation effects. Up to now,
Externí odkaz:
http://arxiv.org/abs/2410.03620
We present an original multi-state projective diabatization scheme based on the Green's function formalism that allows the systematic mapping of many-body ab initio calculations onto effective excitonic models. This method inherits the ability of the
Externí odkaz:
http://arxiv.org/abs/2406.07143
Autor:
Ammar, Abdallah, Marie, Antoine, Rodríguez-Mayorga, Mauricio, Burton, Hugh G. A., Loos, Pierre-François
Publikováno v:
J. Chem. Phys. 160, 114101 (2024)
Due to the infinite summation of bubble diagrams, the $GW$ approximation of Green's function perturbation theory has proven particularly effective in the weak correlation regime, where this family of Feynman diagrams is important. However, the perfor
Externí odkaz:
http://arxiv.org/abs/2401.03745
Autor:
Besalú-Sala, Pau, Bruneval, Fabien, Pérez-Jiménez, Ángel José, Sancho-García, Juan Carlos, Rodríguez-Mayorga, Mauricio
The accurate computation of non-linear optical properties (NLOPs) in large polymers requires accounting for electronic correlation effects with a reasonable computational cost. The Random Phase Approximation (RPA) used in the adiabatic connection flu
Externí odkaz:
http://arxiv.org/abs/2306.04418
The $GW$ approximation is a well-established method for calculating ionization potentials and electron affinities in solids and molecules. For numerous years, obtaining self-consistent $GW$ total energies in solids has been a challenging objective th
Externí odkaz:
http://arxiv.org/abs/2304.13296
While the effect of relativity in the electronic density has been widely studied, the effect on the pair probability, intracule, and extracule densities has not been studied before. Thus, in this work, we unveil new insights related to changes on the
Externí odkaz:
http://arxiv.org/abs/2209.09542
A range-separation of the Coulomb hole into two components, one of them being predominant at long interelectronic separations (hcI ) and the other at short distances (hcII ), is exhaustively analyzed throughout various examples that put forward the m
Externí odkaz:
http://arxiv.org/abs/2201.05550
Nonlinear optical properties (NLOPs) play a major role in photonics, electro-optics and optoelectronics, and other fields of modern optics. The design of new NLO molecules and materials has benefited from the development of computational tools to ana
Externí odkaz:
http://arxiv.org/abs/1907.04783
Publikováno v:
J. Phys. Chem. Lett. 2019, 10, 4032-4037
The correlation part of the pair density is separated into two components, one of them being predominant at short electronic ranges and the other at long ranges. The analysis of the intracular part of these components permits to classify molecular sy
Externí odkaz:
http://arxiv.org/abs/1907.04256
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