ofelia@inifta.unlp.edu.ar2021
Variational determination of ground and excited-state two-electron reduced density matrices in the doubly occupied configuration space: A dispersion operator approach Autores:Alcoba, Diego Ricardo Oña, Ofelia Beatriz Lain, Luis Torre, Alicia Capuzzi, Pablo Massaccesi, Gustavo E. Ríos, Elías Daniel Rubio García, Álvaro Dukelsky, Jorge Fecha: 14/06/2021Symmetry-adapted formulation of the hybrid treatment resulting from the G-particle-hole Hypervirial equation and equations of motion methods: a procedure for modeling solids Autores:Torres Vega, Juan José Massaccesi, Gustavo Ernesto Ríos, Elías Daniel Camjayi, Alberto Torre, Alicia Lain, Luis Oña, Ofelia Beatriz Tiznado, William Alcoba, Diego Ricardo Fecha: 01/02/20212019
Magnetic Properties of Co(II) Complexes with Polyhedral Carborane Ligands Autores:Oña, Ofelia Beatriz Massaccesi, Gustavo E. Torre, Alicia Lain, Luis Oliva Enrich, Josep M. Peralta, Juan E. Fecha: 29/01/2019Variational reduced density matrix method in the doubly-occupied configuration interaction space using four-particle N-representability conditions: Application to the XXZ model of quantum magnetism Autores:Rubio-García, Alvaro Dukelsky, Jorge Alcoba, Diego R. Capuzzi, Pablo Oña, Ofelia Beatriz Ríos, Elías Daniel Torre, Alicia Lain, Luis Fecha: 01/01/20192018
Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N-representability conditions Autores:Alcoba, Diego R. Capuzzi, Pablo Rubio García, Alvaro Dukelsky, Jorge Massaccesi, Gustavo E. Oña, Ofelia Beatriz Torre, Alicia Lain, Luis Fecha: 01/01/2018Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditions Autores:Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Massaccesi, Gustavo Ernesto Oña, Ofelia Beatriz Honoré, Eduardo Misael Poelmans, Ward Van Neck, Dimitri Bultinck, Patrick De Baerdemacker, Stijn Fecha: 01/01/20182017
Analysis of molecular and (di)atomic dual-descriptor functions and matrices Fecha: 10/05/2017Determination of exchange coupling constants in linear polyradicals by means of local spins Autores:Oña, Ofelia Beatriz Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Massaccesi, Gustavo Ernesto Oliva Enrich, Josep M. Fecha: 01/03/20172016
Spin contamination-free N -electron wave functions in the excitation-based configuration interaction treatment Autores:Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Massaccesi, Gustavo Ernesto Oña, Ofelia Beatriz Capuzzi, Pablo Fecha: 01/07/2016Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods Autores:Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Massaccesi, Gustavo E. Oña, Ofelia Beatriz Ayers, Paul W. Van Raemdonck, Mario Bultinck, Patrick Van Neck, Dimitri Fecha: 25/05/20162015
A study of the compactness of wave functions based on Shannon entropy indices: A seniority number approach Fecha: 04/07/2015Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology Autores:Oña, Ofelia Beatriz Torres-Vega, Juan J. Torre, Alicia Lain, Luis Alcoba, Diego Ricardo Vásquez-Espinal, Alejandro Tiznado, William Fecha: 01/02/20152014
A hybrid configuration interaction treatment based on seniority number and excitation schemes Autores:Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Oña, Ofelia Beatriz Capuzzi, Pablo Van Raemdonck, Mario Bultinck, Patrick Van Neck, Dimitri Fecha: 01/12/2014Configuration interaction wave functions: a seniority number approach Autores:Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Massaccesi, Gustavo Ernesto Oña, Ofelia Beatriz Fecha: 01/06/2014Symmetry-adapted formulation of the combined G-particle-hole hypervirial equation and Hermitian operator method Autores:Alcoba, Diego Ricardo Massaccesi, Gustavo E. Oña, Ofelia Beatriz Torres Vega, Juan J. Lain, Luis Torre, Alicia Fecha: 15/03/20142013
Seniority number in spin-adapted spaces and compactness of configuration interaction wave functions Autores:Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Massaccesi, Gustavo Ernesto Oña, Ofelia Beatriz Fecha: 23/08/20132012
Symmetry-adapted formulation of the G-particle-hole hypervirial equation method Fecha: 01/09/2012Drawing information from the ground state G-particle-hole matrix to study electronic excited states Fecha: 22/06/2012
No se encontraron resultados.
2025
Energy-variance minimization for ground and excited states in the Lipkin model and its application to molecular magnets Autores:Capuzzi, Pablo Alcoba, Diego Ricardo Dukelsky, Jorge Torre, Alicia Lain, Luis Oña, Ofelia Beatriz Oliva Enrich, Josep M. Fecha: 01/05/20252024
Variance-based wave function optimization within the unrestricted doubly occupied configuration interaction framework: A half-projection treatment Autores:Garcia, Javier Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Oña, Ofelia Beatriz Massaccesi, Gustavo Ernesto Fecha: 01/12/2024Determining the N -Representability of a Reduced Density Matrix via Unitary Evolution and Stochastic Sampling Autores:Massaccesi, Gustavo Ernesto Oña, Ofelia Beatriz Capuzzi, Pablo Melo, Juan Ignacio Lain, Luis Torre, Alicia Peralta, Juan E. Alcoba, Diego Ricardo Scuseria, Gustavo E. Fecha: 01/11/2024Generalized Spin in the Variance-Based Wave Function Optimization Method within the Doubly Occupied Configuration Interaction Framework Autores:Alcoba, Diego Ricardo Lain, Luis Torre, Alicia Ayala, Tomás R. Oña, Ofelia Beatriz Massaccesi, Gustavo Ernesto Peralta, Juan E. Melo, Juan Ignacio Fecha: 01/08/2024DOCSIC: A Mean-Field Method for Orbital-by-Orbital Self-Interaction Correction Autores:Peralta, Juan E. Barone, Veronica Melo, Juan Ignacio Alcoba, Diego Ricardo Massaccesi, Gustavo Ernesto Lain, Luis Torre, Alicia Oña, Ofelia Beatriz Fecha: 01/07/2024A variance-based optimization for determining ground and excited N -electron wave functions within the doubly occupied configuration interaction scheme Autores:Alcoba, Diego Ricardo Oña, Ofelia Beatriz Torre, Alicia Lain, Luis Sierra, Guadalupe Massaccesi, Gustavo Ernesto Fecha: 01/04/20242023
Generalized spin σ-SCF method Autores:Oña, Ofelia Beatriz Massaccesi, Gustavo Ernesto Melo, Juan Ignacio Torre, Alicia Lain, Luis Alcoba, Diego Ricardo Peralta, Juan E. Fecha: 01/12/2023Attaining the maximum Bose-Einstein condensation in a finite-size hard-core boson model Autores:Ríos, Elías Daniel Schneider, David Marcelo Capuzzi, Pablo Alcoba, Diego Ricardo Oña, Ofelia Beatriz Torre, Alicia Lain, Luis Fecha: 01/12/2023Determination of electronic excitation energies within the doubly occupied configuration interaction space by means of the Hermitian operator method Autores:Garros, Adán Alcoba, Diego Ricardo Capuzzi, Pablo Lain, Luis Torre, Alicia Oña, Ofelia Beatriz Dukelsky, Jorge Fecha: 01/09/2023Two Shared Icosahedral Metallacarboranes through Iron: A Joint Experimental and Theoretical Refinement of Mössbauer Spectrum in [Fe(1,2-C2B9H11)2]Cs Autores:Marco, José F. Dávalos Prado, Juan Z. Hnyk, Drahomír Holub, Josef Oña, Ofelia Beatriz Alcoba, Diego Ricardo Ferrer, Maxime Elguero, José Lain, Luis Torre, Alicia Oliva Enrich, Josep M. Fecha: 01/04/2023Studies of molecular dissociation by means of restricted and unrestricted treatments within the doubly occupied configuration interaction framework Autores:Garcia, Javier Oña, Ofelia Beatriz Torre, Alicia Lain, Luis Alcoba, Diego Ricardo Massaccesi, Gustavo Ernesto Fecha: 01/03/2023A quantum-chemical study of boro-fullerenes B60H60, B60F30H30, and B60F60 Autores:Oña, Ofelia Beatriz Ferrer, Maxime Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Massaccesi, Gustavo Ernesto Klein, Douglas J. Alkorta, Ibon Elguero, José Oliva Enrich, Josep M. Fecha: 01/02/20232022
Influence of the N -representability conditions on the variational determination of two-electron reduced density matrices for ground and excited N -electron states in the doubly occupied configuration interaction space Autores:Corvalan, Dario A. Oña, Ofelia Beatriz Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Massaccesi, Gustavo Ernesto Fecha: 01/11/2022Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction framework: Treatments of triplet N -electron systems Autores:Ríos, Elías Daniel Alcoba, Diego Ricardo Lain, Luis Torre, Alicia Oña, Ofelia Beatriz Massaccesi, Gustavo Ernesto Fecha: 01/07/2022Exploiting the nearsightedness principle within the framework of the anti-Hermitian contracted Schrödinger equation Autores:Honoré, Eduardo M. Ríos, Elías Daniel Alcoba, Diego Ricardo Massaccesi, Gustavo Ernesto Torre, Alicia Lain, Luis Oña, Ofelia Beatriz Fecha: 01/03/20222021
Analysis of Local and Global Aromaticity in Si3C5 and Si4C8 Clusters. Aromatic Species Containing Planar Tetracoordinate Carbon Autores:Torres Vega, Juan J. Alcoba, Diego Ricardo Oña, Ofelia Beatriz Vasquez Espinal, A. Baez Grez, R. Lain, Luis Torre, Alicia García, Victor Raúl Tiznado, William Fecha: 01/12/2021Variational determination of ground and excited-state two-electron reduced density matrices in the doubly occupied configuration space: A dispersion operator approach Autores:Alcoba, Diego Ricardo Oña, Ofelia Beatriz Blainq, Luis Torre, Alicia Capuzzi, Pablo Massaccesi, Gustavo Ernesto Ríos, Elías Daniel Rubio García, Alvaro Dukelsky, Jorge Fecha: 01/06/2021Symmetry-adapted formulation of the hybrid treatment resulting from the G-particle-hole Hypervirial equation and equations of motion methods: a procedure for modeling solids Autores:Torres Vega, Juan J. Massaccesi, Gustavo Ernesto Ríos, Elías Daniel Camjayi, Alberto Torre, Alicia Lain, Luis Oña, Ofelia Beatriz Tiznado, William Alcoba, Diego Ricardo Fecha: 01/02/2021Variational determination of the two-particle reduced density matrix within the doubly occupied configuration interaction space: exploiting translational and reflection invariance Autores:Massaccesi, Gustavo Ernesto Rubio García, A. Capuzzi, Pablo Ríos, Elías Daniel Oña, Ofelia Beatriz Dukelsky, J. Lain, L. Torre, A. Alcoba, Diego Ricardo Fecha: 01/01/20212020
Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction scheme: An extension to the study of open-shell systems Autores:Oña, Ofelia Beatriz Torre, Alicia Lain, Luis Alcoba, Diego Ricardo Ríos, Elías Daniel Massaccesi, Gustavo Ernesto Fecha: 01/08/2020Comment on "study of counterintuitive transport properties in the Aubry-André-Harper model via entanglement entropy and persistent current" Autores:Fernández, Francisco Marcelo Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Oña, Ofelia Beatriz Ríos, Elías Daniel Fecha: 15/05/2020Electronic and structural relations between solid CaB6 and the molecular dianion B6H6 (2-): A computational study Autores:Oliva Enrich, Josep M. Alcoba, Diego Ricardo Oña, Ofelia Beatriz Lain, Luis Torre, Alicia Y. Jiao B. Ma Z. Chen W. Wu Fecha: 01/04/2020Incorporating dynamic correlation into the variational determination method of the second-order reduced density matrix in the doubly occupied configuration interaction space Autores:Alcoba, Diego Ricardo Torre, Alberto Lain, Luis Oña, Ofelia Beatriz Rios Guzman, Mikhail Eduardo Massaccesi, Gustavo Ernesto Fecha: 01/04/2020Magnetic properties of closo-carborane-based Co(II) single-ion complexes with O, S, Se, and Te bridging atoms Autores:Oña, Ofelia Beatriz Alcoba, Diego Ricardo Massaccesi, Gustavo Ernesto Torre, Alicia Lain, Luis Melo, Juan Ignacio Oliva Enrich, Josep M. Peralta, Juan E. Fecha: 01/01/20202019
Variational reduced density matrix method in the doubly-occupied configuration interaction space using four-particle N-representability conditions: Application to the XXZ model of quantum magnetism Autores:Rubio Garcia, Manuel Alejandro Dukelsky, J. Alcoba, Diego Ricardo Capuzzi, Pablo Oña, Ofelia Beatriz Ríos, Elías Daniel Torre, Alicia Lain, Luis Fecha: 15/10/2019Unrestricted treatment for the direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions Autores:Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Massaccesi, Gustavo Ernesto Oña, Ofelia Beatriz Ríos, Elías Daniel Fecha: 23/04/2019Magnetic Properties of Co(II) Complexes with Polyhedral Carborane Ligands Autores:Oña, Ofelia Beatriz Alcoba, Diego Ricardo Massaccesi, Gustavo Ernesto Torre, Alicia Lain, Luis Melo, Juan Ignacio Oliva, Josep M. Peralta, Juan E. Fecha: 01/01/20192018
Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N-representability conditions Autores:Alcoba, Diego Ricardo Capuzzi, Pablo Rubio García, Alvaro Dukelsky, Jorge Massaccesi, Gustavo Ernesto Oña, Ofelia Beatriz Torre, Alicia Lain, Luis Fecha: 01/11/2018An orbital localization criterion based on the topological analysis of the electron localization function at correlated level Fecha: 01/07/2018Hybrid Treatments Based on Determinant Seniority Numbers and Spatial Excitation Levels in the Configuration Interaction Framework Autores:Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Oña, Ofelia Beatriz Massaccesi, Gustavo Ernesto Capuzzi, Pablo Fecha: 01/01/2018Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N -representability conditions Autores:Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Massaccesi, Gustavo Ernesto Oña, Ofelia Beatriz Honore, Eduardo Misael Poelmans, Ward Van Neck, Dimitri Bultinck, Patrick De Baerdemacker, Stijn Fecha: 01/01/20182017
Analysis of molecular and (di)atomic dual-descriptor functions and matrices Fecha: 01/05/2017Determination of exchange coupling constants in linear polyradicals by means of local spins Autores:Oña, Ofelia Beatriz Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Massaccesi, Gustavo Ernesto Oliva Enrich, Josep M. Fecha: 01/03/20172016
Ab initio quantum-chemical computations of the electronic states in HgBr2 and IBr: Molecules of interest on the Earth’s atmosphere Autores:Sitkiewicz, Sebastian P. Oliva, Josep M. Dávalos, Juan Z. Notario, Rafael Saiz-Lopez, Alfonso Alcoba, Diego Ricardo Oña, Ofelia Beatriz Roca-Sanjuán, Daniel Fecha: 01/12/2016Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach Autores:Oña, Ofelia Beatriz De Clercq, Olivier Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Van Neck, Dimitri Bultinck, Patrick Fecha: 01/09/2016Spin contamination-free N -electron wave functions in the excitation-based configuration interaction treatment Autores:Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Massaccesi, Gustavo Ernesto Oña, Ofelia Beatriz Capuzzi, Pablo Fecha: 01/07/2016Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods Autores:Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Massaccesi, Gustavo Ernesto Oña, Ofelia Beatriz Ayers, P. W. Van Raemdonck, M. Bultinck, P. Van Neck, D. Fecha: 01/06/2016Erratum to: Toward (car)borane-based molecular magnets (Theor Chem Acc, 134, 9, (2015), 10.1007/s00214-014-1611-5) Autores:Oliva, Josep M. Alcoba, Diego Ricardo Oña, Ofelia Beatriz Torre, Alicia Lain, Luis Michl, J. Fecha: 01/04/2016Molecular magnetism in closo -azadodecaborane supericosahedrons Autores:Alcoba, Diego Ricardo Oña, Ofelia Beatriz Massaccesi, Gustavo Ernesto Torre, Alicia Lain, Luis Notario, Rafael Oliva, Josep M. Fecha: 01/02/20162015
A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach Autores:Lain, Luis Torre, Alicia Alcoba, Diego Ricardo Oña, Ofelia Beatriz Massaccesi, Gustavo Ernesto Fecha: 01/07/2015Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology Autores:Oña, Ofelia Beatriz Torres Vega, Juan J. Torre, Alicia Lain, Luis Alcoba, Diego Ricardo Vasquez Espinal, Alejandro Tiznado, William Fecha: 01/02/2015Toward (car)borane‑based molecular magnets Autores:Oliva, Josep M. Alcoba, Diego Ricardo Oña, Ofelia Beatriz Torre, Alicia Lain, Luis Michl, Josef Fecha: 01/01/2015Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study Autores:Fernández, Francisco Marcelo Alcoba, Diego Ricardo Oña, Ofelia Beatriz Torre, Alicia Lain, Luis Fecha: 01/01/20152014
A hybrid configuration interaction treatment based on seniority number and excitation schemes Autores:Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Oña, Ofelia Beatriz Capuzzi, Pablo Van Raemdonck, Mario Bultinck, Patrick Van Neck, Dimitri Fecha: 01/12/2014Symmetry- Adapted Formulation Of The Combined G-Particle-Hole Hypervirial Equation And Hermitian Operator Method Autores:Alcoba, Diego Ricardo Massaccesi, Gustavo Ernesto Oña, Ofelia Beatriz Torres Vega, Juan Jose Lain, Luis Torre, Alicia Fecha: 01/08/2014Configuration interaction wave functions: A seniority number approach Autores:Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Massaccesi, Gustavo Ernesto Oña, Ofelia Beatriz Fecha: 01/06/2014Determination of heisenberg exchange coupling constants in clusters with magnetic sites: A local spin approach Fecha: 01/04/20142013
Orbital Localization Criterion as Complementary Tool in the Bonding Analysis by Means of Electron Localization Function: Study of the Sin(BH)5-n2- (n=0-5) Clusters Autores:Oña, Ofelia Beatriz Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Torres Vega, Juan J. Tiznado, William Fecha: 01/11/2013Structure and electronic properties of lithium-silicon clusters Fecha: 27/09/2013Seniority number in spin-adapted spaces and compactness of configuration interaction wave functions Autores:Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Massaccesi, Gustavo Ernesto Oña, Ofelia Beatriz Fecha: 23/08/2013An Orbital Localization Criterion Based on the Topological Analysis of the Electron Localization Function Fecha: 05/05/2013Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory Autores:Alcoba, Diego Ricardo Lain, Luis Torre, Alicia Oña, Ofelia Beatriz Chamorro, Marcelo Eduardo Fecha: 19/04/20132012
Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices Fecha: 01/10/2012Drawing information from the ground state G-particle-hole matrix to study electronic excited states Autores:Alcoba, Diego Ricardo Oña, Ofelia Beatriz Valdemoro, Carmela Tel, Luis M. Massaccesi, Gustavo Ernesto Fecha: 01/06/2012The H 4 model revisited within the framework of the G-particle-hole Hypervirial equation Autores:Valdemoro, Carmela Alcoba, Diego Ricardo Oña, Ofelia Beatriz Tel, Luis M. Pérez-Romero, Encarnación Oliva, Josep M. Fecha: 01/05/2012Combining the G-particle-hole hypervirial equation and the hermitian operator method to study electronic excitations and de-excitations Autores:Valdemoro, Carmela Alcoba, Diego Ricardo Oña, Ofelia Beatriz Tel, Luis M. Pérez-Romero, Encarnación Fecha: 01/04/2012Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach Fecha: 01/03/20122011
Assembling Small Silicon Clusters Using Criteria of Maximum Matching of the Fukui Functions Autores:Osorio, Edison Ferraro, Marta Beatriz Oña, Ofelia Beatriz Cardenas, Carlos Fuentealba, Patricio Tiznado, William Fecha: 01/11/2011Optimized solution procedure of the G-particle-hole hypervirial equation for multiplets: Application to doublet and triplet states Autores:Alcoba, Diego Ricardo Valdemoro, Carmela Tel, Luis M. Pérez-Romero, Encarnación Oña, Ofelia Beatriz Fecha: 01/01/20112009
Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters Fecha: 01/12/2009Theoretical Study of the Structure and Electronic Properties of Si 3O n -and Si 6O n -(n=1-6) Clusters. Fragmentation and Formation Patterns Autores:Tiznado, William Oña, Ofelia Beatriz Caputo, Maria Cristina Ferraro, Marta Beatriz Fuentealba, Patricio Fecha: 01/07/20092008
Determination of energies and electronic densities of functional groups according to partitionings in the physical space Autores:Alcoba, Diego Ricardo Oña, Ofelia Beatriz Torre, Alicia Lain, Luis Bochicchio, Roberto Carlos Fecha: 01/10/2008