Search Results - "Alcoba, Diego R."

Determination of Local Spins by Means of a Spin-Free Treatment by Alcoba, Diego R, Torre, Alicia, Lain, Luis, Bochicchio, Roberto C

“…This work describes a Mulliken-type partitioning of the expectation value of the spin-squared operator <Ŝ 2> corresponding to an N-electron system. Our…”
Get full text

Analysis of Local and Global Aromaticity in Si3C5 and Si4C8 Clusters. Aromatic Species Containing Planar Tetracoordinate Carbon by Torres-Vega, Juan J., Alcoba, Diego R., Oña, Ofelia B., Vásquez-Espinal, Alejandro, Báez-Grez, Rodrigo, Lain, Luis, Torre, Alicia, García, Víctor, Tiznado, William

“…The minimum energy structures of the Si3C5 and Si4C8 clusters are planar and contain planar tetracoordinate carbons (ptCs). These species have been classified,…”
Get full text

Studies of molecular dissociation by means of restricted and unrestricted treatments within the doubly occupied configuration interaction framework by Garcia, Javier, Oña, Ofelia B., Torre, Alicia, Lain, Luis, Alcoba, Diego R., Massaccesi, Gustavo E.

“…This work studies the performance of doubly occupied configuration interaction treatments based on the determination of wave functions and on the direct…”
Get full text

Variational Optimization of the Second-Order Density Matrix Corresponding to a Seniority-Zero Configuration Interaction Wave Function by Poelmans, Ward, Van Raemdonck, Mario, Verstichel, Brecht, De Baerdemacker, Stijn, Torre, Alicia, Lain, Luis, Massaccesi, Gustavo E, Alcoba, Diego R, Bultinck, Patrick, Van Neck, Dimitri

“…We perform a direct variational determination of the second-order (two-particle) density matrix corresponding to a many-electron system, under a restricted set…”
Get full text

DOCSIC: A Mean-Field Method for Orbital-by-Orbital Self-Interaction Correction by Peralta, Juan E., Barone, Veronica, Melo, Juan I., Alcoba, Diego R., Massaccesi, Gustavo E., Lain, Luis, Torre, Alicia, Oña, Ofelia B.

“…We introduce a new method to remove the one-electron self-interaction error in approximate density functional calculations on an orbital-by-orbital basis, as…”
Get full text

Generalized Spin in the Variance-Based Wave Function Optimization Method within the Doubly Occupied Configuration Interaction Framework by Alcoba, Diego R., Lain, Luis, Torre, Alicia, Ayala, Tomás R., Oña, Ofelia B., Massaccesi, Gustavo E., Peralta, Juan E., Melo, Juan I.

“…In this work, we implement a generalized spin formulation of the doubly occupied configuration interaction methodology using the energy variance of the…”
Get full text

Determining the N‑Representability of a Reduced Density Matrix via Unitary Evolution and Stochastic Sampling by Massaccesi, Gustavo E., Oña, Ofelia B., Capuzzi, Pablo, Melo, Juan I., Lain, Luis, Torre, Alicia, Peralta, Juan E., Alcoba, Diego R., Scuseria, Gustavo E.

“…The N-representability problem consists in determining whether, for a given p-body matrix, there exists at least one N-body density matrix from which the…”
Get full text

Exploiting the nearsightedness principle within the framework of the anti‐Hermitian contracted Schrödinger equation by Honoré, Eduardo M., Ríos, Elías, Alcoba, Diego R., Massaccesi, Gustavo E., Torre, Alicia, Lain, Luis, Oña, Ofelia B.

“…This work exploits the Kohn nearsightedness principle in the algorithms arising from the anti‐Hermitian contracted Schrödinger equation. The procedure provides…”
Get full text

Incorporating dynamic correlation into the variational determination method of the second‐order reduced density matrix in the doubly occupied configuration interaction space by Alcoba, Diego R., Torre, Alicia, Lain, Luis, Oña, Ofelia B., Ríos, Elías, Massaccesi, Gustavo E.

“…The variational determination of the second‐order reduced density matrices arising from N‐electron doubly occupied configuration interaction wave functions has…”
Get full text

Magnetic Properties of Co(II) Complexes with Polyhedral Carborane Ligands by Oña, Ofelia B, Alcoba, Diego R, Massaccesi, Gustavo E, Torre, Alicia, Lain, Luis, Melo, Juan I, Oliva-Enrich, Josep M, Peralta, Juan E

“…In this work we present a computational analysis of a new family of magnetic Co­(II) single-ion complexes with large magnetic anisotropy based on icosahedral…”
Get full text

Magnetic Properties of Mononuclear Co(II) Complexes with Carborane Ligands by Alcoba, Diego R, Oña, Ofelia B, Massaccesi, Gustavo E, Torre, Alicia, Lain, Luis, Melo, Juan I, Peralta, Juan E, Oliva-Enrich, Josep M

“…We analyze the magnetic properties of three mononuclear Co­(II) coordination complexes using quantum chemical complete active space self-consistent field and…”
Get full text

An orbital localization criterion based on the topological analysis of the electron localization function at correlated level by Alcoba, Diego R., Oña, Ofelia B., Torre, Alicia, Lain, Luis, Tiznado, William

“…This work describes a procedure for localizing orbitals based on the topological analysis of the electron localization function at correlated level. The…”
Get full text

Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach by Oña, Ofelia B., De Clercq, Olivier, Alcoba, Diego R., Torre, Alicia, Lain, Luis, Van Neck, Dimitri, Bultinck, Patrick

“…The Fukui function is often used in its atom‐condensed form by isolating it from the molecular Fukui function using a chosen weight function for the atom in…”
Get full text

Relationships between Cumulant and Spin-Density Matrices: Application to the Decomposition of Spin by Torre, Alicia, Alcoba, Diego R, Lain, Luis, Bochicchio, Roberto C

“…This paper reports the derivation of a relationship between some elements of the cumulant matrix of the second-order reduced density matrix and the elements of…”
Get full text

Symmetry-adapted formulation of the hybrid treatment resulting from the G-particle-hole Hypervirial equation and equations of motion methods: a procedure for modeling solids by Torres-Vega, Juan J., Massaccesi, Gustavo E., Ríos, Elías, Camjayi, Alberto, Torre, Alicia, Lain, Luis, Oña, Ofelia B., Tiznado, William, Alcoba, Diego R.

“…Highly accurate electron affinities and ionization potentials of chemical systems were described by means of the procedure called GHV-EOM (Valdemoro et al, in…”
Get full text

Orbital Localization Criterion as a Complementary Tool in the Bonding Analysis by Means of Electron Localization Function: Study of the Sin(BH)5-n2- (n = 0-5) Clusters by ONA, Ofelia B, ALCOBA, Diego R, TORRE, Alicia, LAIN, Luis, TORRES-VEGA, Juan J, TIZNADO, William

Get full text

Determination of exchange coupling constants in linear polyradicals by means of local spins by Oña, Ofelia B., Alcoba, Diego R., Torre, Alicia, Lain, Luis, Massaccesi, Gustavo E., Oliva-Enrich, Josep M.

“…This work extends the previously reported studies (Oliva et al. in Theor Chem Acc 132:1329, 2013 , Theor Chem Acc 134:9, 2015 ) on electronic structures of…”
Get full text

Local spin: A treatment beyond single determinant wave functions by Alcoba, Diego R., Lain, Luis, Torre, Alicia, Bochicchio, Roberto C.

“…Spin partitioning at correlated level. This Letter describes a partitioning of the expectation value 〈 S ^ 2 〉 of an N-electron system (molecule, ion, radical,…”
Get full text

Two Shared Icosahedral Metallacarboranes through Iron: A Joint Experimental and Theoretical Refinement of Mössbauer Spectrum in [Fe(1,2-C 2 B 9 H 11 ) 2 ]Cs by Marco, José F, Dávalos-Prado, Juan Z, Hnyk, Drahomír, Holub, Josef, Oña, Ofelia B, Alcoba, Diego R, Ferrer, Maxime, Elguero, José, Lain, Luis, Torre, Alicia, Oliva-Enrich, Josep M

“…Mössbauer and X-ray photoelectron spectroscopies (XPS) are complemented with high-level quantum-chemical computations in the study of the geometric and…”
Get full text

Analysis of molecular and (di)atomic dual-descriptor functions and matrices by Alcoba, Diego R., Oña, Ofelia B., Torre, Alicia, Lain, Luis, Bultinck, Patrick

“…In this work, the dual-descriptor is studied in matrix form f ( 2 ) ( r , r ′ ) and both coordinates condensed to atoms, resulting in atomic and diatomic (or…”
Get full text