GARCIA, JAVIER; ALCOBA, DIEGO R.; TORRE, ALICIA; LAIN, LUIS; OÑA, OFELIA B.; MASSACCESI, GUSTAVO E.

Variance-based wave function optimization within the unrestricted doubly occupied configuration interaction framework: A half-projection treatment

JOURNAL OF CHEMICAL PHYSICS; Año: 2024 vol. 161

MASSACCESI, GUSTAVO E.; OÑA, OFELIA B.; CAPUZZI, PABLO; MELO, JUAN I.; LAIN, LUIS; TORRE, ALICIA; PERALTA, JUAN E.; ALCOBA, DIEGO R.; SCUSERIA, GUSTAVO E.

Determining the N -Representability of a Reduced Density Matrix via Unitary Evolution and Stochastic Sampling

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2024 vol. 20 p. 9968 - 9976

D. R. ALCOBA; O. B. OÑA; A. TORRE; L. LAIN; G. SIERRA; G. E. MASSACCESI

A variance-based optimization for determining ground and excited N-electron wave functions within the doubly occupied configuration interaction scheme

Journal of Chemical Physics; Año: 2024 vol. 160

PERALTA, JUAN E.; BARONE, VERONICA; MELO, JUAN I.; ALCOBA, DIEGO R.; MASSACCESI, GUSTAVO E.; LAIN, LUIS; TORRE, ALICIA; OÑA, OFELIA B.

DOCSIC: A Mean-Field Method for Orbital-by-Orbital Self-Interaction Correction

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2024 vol. 128 p. 6026 - 6032

ALCOBA, DIEGO R.; LAIN, LUIS; TORRE, ALICIA; AYALA, TOMÁS R.; OÑA, OFELIA B.; MASSACCESI, GUSTAVO E.; PERALTA, JUAN E.; MELO, JUAN I.

Generalized Spin in the Variance-Based Wave Function Optimization Method within the Doubly Occupied Configuration Interaction Framework

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2024 vol. 128 p. 7277 - 7283

OÑA, OFELIA B.; FERRER, MAXIME; ALCOBA, DIEGO R.; TORRE, ALICIA; LAIN, LUIS; MASSACCESI, GUSTAVO E.; KLEIN, DOUGLAS J.; ALKORTA, IBON; ELGUERO, JOSÉ; OLIVA-ENRICH, JOSEP M.

A quantum-chemical study of boro-fullerenes B60H60, B60F30H30, and B60F60

Computational and Theoretical Chemistry; Año: 2023 vol. 1220

GARCIA, JAVIER; OÑA, OFELIA B.; TORRE, ALICIA; LAIN, LUIS; ALCOBA, DIEGO R.; MASSACCESI, GUSTAVO E.

Studies of molecular dissociation by means of restricted and unrestricted treatments within the doubly occupied configuration interaction framework

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 2023

O. B. OÑA; G. E. MASSACCESI; J. I. MELO; A. TORRE; L. LAIN; D. R. ALCOBA; J. E. PERALTA

Generalized spin σ-SCF method

Journal of Chemical Physics; Año: 2023 vol. 159

CORVALAN, DARIO A.; OÑA, OFELIA B.; ALCOBA, DIEGO R.; TORRE, ALICIA; LAIN, LUIS; MASSACCESI, GUSTAVO E.

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

JOURNAL OF CHEMICAL PHYSICS; Año: 2022 vol. 157

HONORÉ, EDUARDO M.; RÍOS, ELÍAS; ALCOBA, DIEGO R.; MASSACCESI, GUSTAVO E.; TORRE, ALICIA; LAIN, LUIS; OÑA, OFELIA B.

Exploiting the nearsightedness principle within the framework of the anti-Hermitian contracted Schrödinger equation

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 2022 vol. 122

RÍOS, ELÍAS; ALCOBA, DIEGO R.; LAIN, LUIS; TORRE, ALICIA; OÑA, OFELIA B.; MASSACCESI, GUSTAVO E.

Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction framework: Treatments of triplet N -electron systems

JOURNAL OF CHEMICAL PHYSICS; Año: 2022 vol. 157

ALCOBA, DIEGO R.; OÑA, OFELIA B.; LAIN, LUIS; TORRE, ALICIA; CAPUZZI, PABLO; MASSACCESI, GUSTAVO E.; RÍOS, ELÍAS; RUBIO-GARCÍA, ALVARO; DUKELSKY, JORGE

Variational determination of ground and excited-state two-electron reduced density matrices in the doubly occupied configuration space: A dispersion operator approach

JOURNAL OF CHEMICAL PHYSICS; Año: 2021 vol. 154

TORRES-VEGA, JUAN J.; MASSACCESI, GUSTAVO E.; RÍOS, ELÍAS; CAMJAYI, ALBERTO; TORRE, ALICIA; LAIN, LUIS; OÑA, OFELIA B.; TIZNADO, WILLIAM; ALCOBA, DIEGO R.

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

JOURNAL OF MATHEMATICAL CHEMISTRY; Año: 2021 vol. 59 p. 488 - 504

MASSACCESI, G.E.; RUBIO-GARCÍA, A.; CAPUZZI, P.; RÍOS, E.; OÑA, O.B.; DUKELSKY, J.; LAIN, L.; TORRE, A.; ALCOBA, D.R.

Variational determination of the two-particle reduced density matrix within the doubly occupied configuration interaction space: Exploiting translational and reflection invariance

JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT; Año: 2021 vol. 2021

ALCOBA, DIEGO R.; TORRE, ALICIA; LAIN, LUIS; OÑA, OFELIA B.; RÍOS, ELÍAS; MASSACCESI, GUSTAVO E.

Incorporating dynamic correlation into the variational determination method of the second‐order reduced density matrix in the doubly occupied configuration interaction space

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 2020 vol. 120

OÑA, OFELIA B.; TORRE, ALICIA; LAIN, LUIS; ALCOBA, DIEGO R.; RÍOS, ELÍAS; MASSACCESI, GUSTAVO E.

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

JOURNAL OF CHEMICAL PHYSICS; Año: 2020 vol. 153

OÑA, OFELIA B.; ALCOBA, DIEGO R.; MASSACCESI, GUSTAVO E.; TORRE, ALICIA; LAIN, LUIS; MELO, JUAN I.; OLIVA-ENRICH, JOSEP M.; PERALTA, JUAN E.

Magnetic properties of closo-carborane-based Co(II) single-ion complexes with O, S, Se, and Te bridging atoms

POLYHEDRON; Año: 2020 vol. 176

FLATT, MATTHEW; DERICI, CANER; DYBVIG, R. KENT; KEEP, ANDREW W.; MASSACCESI, GUSTAVO E.; SPALL, SARAH; TOBIN-HOCHSTADT, SAM; ZEPPIERI, JON

Rebuilding racket on chez scheme (experience report)

Proceedings of the ACM on Programming Languages; Año: 2019 vol. 3 p. 1 - 15

O. B. OÑA; D. R. ALCOBA; G. E. MASSACCESI; A. TORRE; L. LAIN; J. I. MELO; J. M. OLIVA; J. E. PERALTA

Magnetic Properties of Co(II) Complexes with Polyhedral Carborane Ligands

INORGANIC CHEMISTRY; Lugar: Washington; Año: 2019 vol. 58 p. 2550 - 2557

D. R. ALCOBA; A. TORRE; L. LAIN; G. E. MASSACCESI; O. B. OÑA; E. RÍOS

Unrestricted treatment for the direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2019 vol. 150

D. R. ALCOBA; O. B. OÑA; G. E. MASSACCESI; A. TORRE; L. LAIN; J. I. MELO; J. E. PERALTA; J. M. OLIVA

Magnetic Properties of Mononuclear Co(II) Complexes with Carborane Ligands

INORGANIC CHEMISTRY; Lugar: Washington; Año: 2018 vol. 57 p. 7763 - 7769

D. R. ALCOBA; P. CAPUZZI; A. RUBIO-GARCÍA; J. DUKELSKY; G. E. MASSACCESI; O. B. OÑA; A. TORRE; L. LAIN

Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N-representability conditions

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2018 vol. 149

D. R. ALCOBA; A. TORRE; L. LAIN; G. E. MASSACCESI; O. B. OÑA; E. M. HONORÉ; W. POELMANS; D. VAN NECK; P. BULTINCK; S. DE BAERDEMACKER

Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditions

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2018 vol. 148

O. B. OÑA; D. R. ALCOBA; A. TORRE; L. LAIN; G. E. MASSACCESI; J. M. OLIVA

Determination of exchange coupling constants in linear polyradicals by means of local spins

THEORETICAL CHEMISTRY ACCOUNTS; Lugar: Berlin; Año: 2017

D. R. ALCOBA; O. B. OÑA; G. E. MASSACCESI; A. TORRE; L. LAIN; R. NOTARIO; J. M. OLIVA

Molecular magnetism in closo-azadodecaborane supericosahedrons

MOLECULAR PHYSICS; Lugar: Londres; Año: 2016 p. 1 - 16

D. R. ALCOBA; A. TORRE; L. LAIN; G. E. MASSACCESI; O. B. OÑA; P. W. AYERS; M. VAN RAEMDONCK; P. BULTINCK; D. VAN NECK

Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods

THEORETICAL CHEMISTRY ACCOUNTS; Lugar: Berlin; Año: 2016 vol. 135 p. 1 - 11

D. R. ALCOBA; A. TORRE; L. LAIN; G. E. MASSACCESI; O. B. OÑA; P. CAPUZZI

Spin contamination-free N-electron wave functions in the excitation-based configuration interaction treatment

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2016 p. 1 - 7

L. LAIN; A. TORRE; D. R. ALCOBA; O. B. OÑA; G. MASSACCESI

A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach

THEORETICAL CHEMISTRY ACCOUNTS; Lugar: Berlin; Año: 2015 vol. 134 p. 1 - 7

W. POELMANS; M. VAN RAEMDONCK; B. VERSTICHEL; S. DE BAERDEMACKER; A. TORRE; L. LAIN; G. E. MASSACCESI; D. R. ALCOBA; P. BULTINCK; D. VAN NECK

Variational optimization of the second order density matrix corresponding to a seniority-zero configuration interaction wave function

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2015

M. VAN RAEMDONCK; D. R. ALCOBA; W. POELMANS; S. DE BAERDEMACKER; A. TORRE; L. LAIN; G. E. MASSACCESI; D. VAN NECK; P. BULTINCK

Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2015 vol. 143 p. 1 - 12

D. R. ALCOBA; G. E. MASSACCESI; O. B. OÑA; J. J. TORRES VEGA; L. LAIN; A. TORRE

Symmetry- Adapted Formulation Of The Combined G-Particle-Hole Hypervirial Equation And Hermitian Operator Method

JOURNAL OF MATHEMATICAL CHEMISTRY; Lugar: Berlin; Año: 2014 vol. 52 p. 1794 - 1806

D. BHATTACHARYA; D. J. KLEIN; J. M. OLIVA; L. L. GRIFFIN; D. R. ALCOBA; G. E. MASSACCESI

Icosahedral symmetry super-carborane and beyond

CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2014 vol. 616 p. 16 - 19

D. R. ALCOBA; A. TORRE; L. LAIN; G. E. MASSACCESI; O. B. OÑA

Configuration interaction wave functions: A seniority number approach

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2014 vol. 140 p. 1 - 6

D. R. ALCOBA; A. TORRE; L. LAIN; G. E. MASSACCESI; O. B. OÑA

Seniority Number In Spin- Adapted Spaces And Compactness Of Configuration Interaction Wave Functions

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2013 vol. 139 p. 1 - 6

G. E. MASSACCESI; D. R. ALCOBA; O. B. OÑA

Symmetry-Adapted Formulation Of The G Particle-Hole Hypervirial Equation Method

JOURNAL OF MATHEMATICAL CHEMISTRY; Lugar: Berlin; Año: 2012 vol. 50 p. 2155 - 2167

D. R. ALCOBA; O. B. OÑA; C. VALDEMORO; L. M. TEL; G. E. MASSACCESI

Drawing information from the ground state G-particle-hole matrix to study electronic excited states

JOURNAL OF MATHEMATICAL CHEMISTRY; Lugar: Berlin; Año: 2012 vol. 50 p. 2478 - 2491

LISI D’ALFONSO; GABRIELA JERONIMO; GUSTAVO MASSACCESI; PABLO SOLERNÓ

On the index and the order of quasi-regular implicit systems of differential equations

LINEAR ALGEBRA AND ITS APPLICATIONS; Año: 2009 vol. 430 p. 2102 - 2122

D. R. ALCOBA; R. C. BOCHICCHIO; G. E. MASSACCESI; L. LAIN; A. TORRE

Grand canonical ensemble representability problem for the one-electron reduced density matrix

PHYSICAL REVIEW A - ATOMIC, MOLECULAR AND OPTICAL PHYSICS; Año: 2007 vol. 75 p. 1 - 5