40 citations · 110 across the 11 of their papers we have counts for
9 papers · 1 filter
Time-Reversal Symmetry in RDMFT and pCCD with Complex-Valued Orbitals
Mauricio Rodríguez-Mayorga, Pierre-François Loos, Fabien Bruneval +1
Reduced density matrix functional theory (RDMFT) and coupled cluster theory restricted to paired double excitations (pCCD) are emerging as efficient methodologies for accounting fo…
From many-body ab initio to effective excitonic models: a versatile mapping approach including environmental embedding effects
Mauricio Rodríguez-Mayorga, Xavier Blase, Ivan Duchemin +1
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 on…
RPA, an accurate and fast method for the computation of static non-linear optical properties
Pau Besalú-Sala, Fabien Bruneval, Ángel José Pérez-Jiménez +2
The accurate computation of non-linear optical properties (NLOPs) in large polymers requires accounting for electronic correlation effects with a reasonable computational cost. The…
Relativistic reduced density matrix functional theory
M. Rodríguez-Mayorga, K. J. H. Giesbertz, L. Visscher
As a new approach to efficiently describe correlation effects in the relativistic quantum world we propose to consider reduced density matrix functional theory, where the key quant…
Range separation of the Coulomb hole
Mireia Via-Nadal, Mauricio Rodríguez-Mayorga, Eloy Ramos-Cordoba +1
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 ex…
Partition of Optical Properties Into Orbital Contributions
Sebastian P. Sitkiewicz, Mauricio Rodriguez-Mayorga, Josep M. Luis +1
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 mate…
Singling Out Dynamic and Nondynamic Correlation
Mireia Via-Nadal, Mauricio Rodríguez-Mayorga, Eloy Ramos-Cordoba +1
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 th…
The Coulomb Hole of the Ne atom
Mauricio Rodríguez-Mayorga, Eloy Ramos-Cordoba, Xabier Lopez +3
We analyze the Coulomb hole of Ne from highly-accurate CISD wave functions obtained from optimized even-tempered basis sets. Using a two-fold extrapolation procedure we obtain high…
Bonding Description of the Harpoon Mechanism
Mauricio Rodriguez-Mayorga, Eloy Ramos-Cordoba, Pedro Salvador +2
The lowest-lying states of LiH have been widely used to develop and calibrate many different methods in quantum mechanics. In this paper we show that the electron-transfer processe…