Full Text Journal Articles by
Author Eduardo Fabiano

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MAP: An MP2 Accuracy Predictor for Weak Interactions from Adiabatic Connection Theory.

Stefan Vuckovic, Eduardo Fabiano, Paola Gori-Giorgi, Kieron Burke,

Second-order Møller-Plesset perturbation theory (MP2) approximates the exact Hartree-Fock (HF) adiabatic connection (AC) curve by a straight line. Thus, by using the deviation of the exact curve from the linear behavior, we construct an indicator for the accuracy of MP2. We then use an interpolation along the HF AC to ... Read more >>

J Chem Theory Comput (Journal of chemical theory and computation)
[2020, 16(7):4141-4149]

Cited: 0 times

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The ab initio density functional theory applied for spin-polarized calculations.

Szymon Śmiga, Volodymyr Marusiak, Ireneusz Grabowski, Eduardo Fabiano,

We have performed a systematic and broad study of the performance of the ab initio OEP2-sc functional for spin-polarized systems, including the computation of ionization potentials and atomization and reaction energies of closed- and open-shell molecules. The results have revealed that, in line with other second-order methods, OEP2-sc can provide ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2020, 152(5):054109]

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Performance of Semilocal Kinetic Energy Functionals for Orbital-Free Density Functional Theory.

Lucian A Constantin, Eduardo Fabiano, Fabio Della Sala,

We assess several generalized gradient approximations (GGAs) and Laplacian-level meta-GGAs (LL-MGGA) kinetic energy (KE) functionals for orbital-free density functional theory calculations of bulk metals and semiconductors, considering equilibrium distances, bulk moduli, total and kinetic energies, and the electron densities. We also considered the effects of the pseudopotentials, the vacancy formation ... Read more >>

J Chem Theory Comput (Journal of chemical theory and computation)
[2019, 15(5):3044-3055]

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High-Performance Electrofluorochromic Switching Devices Using a Novel Arylamine-Fluorene Redox-Active Fluorophore.

Giuseppina A Corrente, Eduardo Fabiano, Massimo La Deda, Francesca Manni, Giuseppe Gigli, Giuseppe Chidichimo, Agostina-L Capodilupo, Amerigo Beneduci,

Fluorescent light modulation by small electric potentials has gained huge interest in the past few years. This phenomenon, called electrofluorochromism, is of the utmost importance for applications in optoelectronic devices. Huge efforts are being addressed to developing electrofluorochromic systems with improved performances. One of the most critical issue is their ... Read more >>

ACS Appl Mater Interfaces (ACS applied materials & interfaces)
[2019, 11(13):12202-12208]

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Investigation of the Exchange-Correlation Potentials of Functionals Based on the Adiabatic Connection Interpolation.

Eduardo Fabiano, Szymon Śmiga, Sara Giarrusso, Timothy J Daas, Fabio Della Sala, Ireneusz Grabowski, Paola Gori-Giorgi,

We have studied the correlation potentials produced by various adiabatic connection models (ACMs) for several atoms and molecules. The results have been compared to accurate reference potentials (coupled cluster and quantum Monte Carlo results) as well as to state-of-the-art ab initio DFT approaches. We have found that all the ACMs ... Read more >>

J Chem Theory Comput (Journal of chemical theory and computation)
[2019, 15(2):1006-1015]

Cited: 1 time

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Communication: Strong-interaction limit of an adiabatic connection in Hartree-Fock theory.

Michael Seidl, Sara Giarrusso, Stefan Vuckovic, Eduardo Fabiano, Paola Gori-Giorgi,

We show that the leading term in the strong-interaction limit of the adiabatic connection that has as weak-interaction expansion the Møller-Plesset perturbation theory can be fully determined from a functional of the Hartree-Fock density. We analyze this functional and highlight similarities and differences with the strong-interaction limit of the density-fixed ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2018, 149(24):241101]

Cited: 1 time

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Erratum: "Assessment of interaction-strength interpolation formulas for gold and silver clusters" [J. Chem. Phys. 148, 134106 (2018)].

Sara Giarrusso, Paola Gori-Giorgi, Fabio Della Sala, Eduardo Fabiano,

J Chem Phys (The Journal of chemical physics)
[2018, 149(7):079902]

Cited: 0 times

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Semilocal Pauli-Gaussian Kinetic Functionals for Orbital-Free Density Functional Theory Calculations of Solids.

Lucian A Constantin, Eduardo Fabiano, Fabio Della Sala,

Kinetic energy (KE) approximations are key elements in orbital-free density functional theory. To date, the use of nonlocal functionals, possibly employing system-dependent parameters, has been considered mandatory in order to obtain satisfactory accuracy for different solid-state systems, whereas semilocal approximations are generally regarded as unfit to this aim. Here, we ... Read more >>

J Phys Chem Lett (The journal of physical chemistry letters)
[2018, 9(15):4385-4390]

Cited: 2 times

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Restoring Size Consistency of Approximate Functionals Constructed from the Adiabatic Connection.

Stefan Vuckovic, Paola Gori-Giorgi, Fabio Della Sala, Eduardo Fabiano,

Approximate exchange-correlation functionals built by modeling in a nonlinear way the adiabatic connection (AC) integrand of density functional theory have many attractive features, being virtually parameter-free and satisfying different exact properties, but they also have a fundamental flaw: they violate the size-consistency condition, crucial to evaluate interaction energies of molecular ... Read more >>

J Phys Chem Lett (The journal of physical chemistry letters)
[2018, 9(11):3137-3142]

Cited: 3 times

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Assessment of interaction-strength interpolation formulas for gold and silver clusters.

Sara Giarrusso, Paola Gori-Giorgi, Fabio Della Sala, Eduardo Fabiano,

The performance of functionals based on the idea of interpolating between the weak- and the strong-interaction limits the global adiabatic-connection integrand is carefully studied for the challenging case of noble-metal clusters. Different interpolation formulas are considered and various features of this approach are analyzed. It is found that these functionals, ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2018, 148(13):134106]

Cited: 5 times

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Approximate solution of coupled cluster equations: application to the coupled cluster doubles method and non-covalent interacting systems.

Szymon Smiga, Eduardo Fabiano,

We have developed a simplified coupled cluster (SCC) methodology, using the basic idea of scaled MP2 methods. The scheme has been applied to the coupled cluster double equations and implemented in three different non-iterative variants. This new method (especially the SCCD[3] variant, which utilizes a spin-resolved formalism) has been found ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2017, 19(44):30249-30260]

Cited: 1 time

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Modified Fourth-Order Kinetic Energy Gradient Expansion with Hartree Potential-Dependent Coefficients.

Lucian A Constantin, Eduardo Fabiano, Fabio Della Sala,

Using the semiclassical neutral atom theory, we developed a modified fourth-order kinetic energy (KE) gradient expansion (GE4m) that keeps unchanged all the linear-response terms of the uniform electron gas and gives a significant improvement with respect to the known semilocal functionals for both large atoms and jellium surfaces. On the ... Read more >>

J Chem Theory Comput (Journal of chemical theory and computation)
[2017, 13(9):4228-4239]

Cited: 1 time

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Electrostatic Mechanophores in Tuneable Light-Emitting Piezopolymer Nanowires.

Luana Persano, Andrea Camposeo, Aleksandr V Terentjevs, Fabio Della Sala, Eduardo Fabiano, Martina Montinaro, Dario Pisignano,

Electromechanical coupling through piezoelectric polymer chains allows the emission of organic molecules in active nanowires to be tuned. This effect is evidenced by highly bendable arrays of counter-ion dye-doped nanowires made of a poly(vinylidenefluoride) copolymer. A reversible redshift of the dye emission is found upon the application of dynamic stress ... Read more >>

Adv. Mater. Weinheim (Advanced materials (Deerfield Beach, Fla.))
[2017, 29(29):]

Cited: 2 times

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Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals.

Szymon Śmiga, Eduardo Fabiano, Lucian A Constantin, Fabio Della Sala,

The development of semilocal models for the kinetic energy density (KED) is an important topic in density functional theory (DFT). This is especially true for subsystem DFT, where these models are necessary to construct the required non-additive embedding contributions. In particular, these models can also be efficiently employed to replace ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2017, 146(6):064105]

Cited: 3 times

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Interaction-Strength Interpolation Method for Main-Group Chemistry: Benchmarking, Limitations, and Perspectives.

Eduardo Fabiano, Paola Gori-Giorgi, Michael Seidl, Fabio Della Sala,

We have tested the original interaction-strength-interpolation (ISI) exchange-correlation functional for main group chemistry. The ISI functional is based on an interpolation between the weak and strong coupling limits and includes exact-exchange as well as the Görling-Levy second-order energy. We have analyzed in detail the basis-set dependence of the ISI functional, ... Read more >>

J Chem Theory Comput (Journal of chemical theory and computation)
[2016, 12(10):4885-4896]

Cited: 6 times

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Exploiting Photo- and Electroluminescence Properties of FIrpic Organic Crystals.

Antonio Maggiore, Marco Pugliese, Francesca Di Maria, Gianluca Accorsi, Massimo Gazzano, Eduardo Fabiano, Vittorianna Tasco, Marco Esposito, Massimo Cuscunà, Laura Blasi, Agostina Capodilupo, Giuseppe Ciccarella, Giuseppe Gigli, Vincenzo Maiorano,

In this work, we investigate the optical and structural properties of the well-known triplet emitter bis(4',6'-difluorophenylpyridinato)-iridium(III) picolinate (FIrpic), showing that its ability to pack in two different ordered crystal structures promotes attractive photophysical properties that are useful for solid-state lighting applications. This approach allows the detrimental effects of the nonradiative ... Read more >>

Inorg Chem (Inorganic chemistry)
[2016, 55(13):6532-6538]

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Hartree potential dependent exchange functional.

Lucian A Constantin, Eduardo Fabiano, Fabio Della Sala,

We introduce a novel non-local ingredient for the construction of exchange density functionals: the reduced Hartree parameter, which is invariant under the uniform scaling of the density and represents the exact exchange enhancement factor for one- and two-electron systems. The reduced Hartree parameter is used together with the conventional meta-generalized ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2016, 145(8):084110]

Cited: 0 times

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Accurate Kohn-Sham ionization potentials from scaled-opposite-spin second-order optimized effective potential methods.

Szymon Śmiga, Fabio Della Sala, Adam Buksztel, Ireneusz Grabowski, Eduardo Fabiano,

One important property of Kohn-Sham (KS) density functional theory is the exact equality of the energy of the highest occupied KS orbital (HOMO) with the negative ionization potential of the system. This exact feature is out of reach for standard density-dependent semilocal functionals. Conversely, accurate results can be obtained using ... Read more >>

J Comput Chem (Journal of computational chemistry)
[2016, 37(22):2081-2090]

Cited: 3 times

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[1]Benzothieno[3,2-b]benzothiophene-Based Organic Dyes for Dye-Sensitized Solar Cells.

Agostina L Capodilupo, Eduardo Fabiano, Luisa De Marco, Giuseppe Ciccarella, Giuseppe Gigli, Carmela Martinelli, Antonio Cardone,

Three new metal-free organic dyes with the [1]benzothieno[3,2-b]benzothiophene (BTBT) π-bridge, having the structure donor-π-acceptor (D-π-A) and labeled as 19, 20 and 21, have been designed and synthesized for application in dye-sensitized solar cells (DSSC). Once the design of the π-acceptor block was fixed, containing the BTBT as the π-bridge and ... Read more >>

J. Org. Chem. (The Journal of organic chemistry)
[2016, 81(8):3235-3245]

Cited: 4 times

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Subsystem density functional theory with meta-generalized gradient approximation exchange-correlation functionals.

Szymon Śmiga, Eduardo Fabiano, Savio Laricchia, Lucian A Constantin, Fabio Della Sala,

We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded molecular systems. Meta-GGA functionals depend on the Kohn-Sham kinetic energy density (KED), which is not known as an explicit functional of the density. Therefore, they cannot be directly ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2015, 142(15):154121]

Cited: 2 times

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"Darker-than-black" PbS quantum dots: enhancing optical absorption of colloidal semiconductor nanocrystals via short conjugated ligands.

Carlo Giansante, Ivan Infante, Eduardo Fabiano, Roberto Grisorio, Gian Paolo Suranna, Giuseppe Gigli,

Colloidal quantum dots (QDs) stand among the most attractive light-harvesting materials to be exploited for solution-processed optoelectronic applications. To this aim, quantitative replacement of the bulky electrically insulating ligands at the QD surface coming from the synthetic procedure is mandatory. Here we present a conceptually novel approach to design light-harvesting ... Read more >>

J. Am. Chem. Soc. (Journal of the American Chemical Society)
[2015, 137(5):1875-1886]

Cited: 19 times

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Global hybrids from the semiclassical atom theory satisfying the local density linear response.

Eduardo Fabiano, Lucian A Constantin, Pietro Cortona, Fabio Della Sala,

We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms and recover the full local density approximation (LDA) linear response. These XC functionals represent the hybrid versions of the ... Read more >>

J Chem Theory Comput (Journal of chemical theory and computation)
[2015, 11(1):122-131]

Cited: 3 times

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Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method.

Ireneusz Grabowski, Eduardo Fabiano, Andrew M Teale, Szymon Śmiga, Adam Buksztel, Fabio Della Sala,

The performance of correlated optimized effective potential (OEP) functionals based on the spin-resolved second-order correlation energy is analysed. The relative importance of singly- and doubly- excited contributions as well as the effect of scaling the same- and opposite- spin components is investigated in detail comparing OEP results with Kohn-Sham (KS) ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2014, 141(2):024113]

Cited: 4 times

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Generalized Gradient Approximation Correlation Energy Functionals Based on the Uniform Electron Gas with Gap Model.

Eduardo Fabiano, Paolo E Trevisanutto, Aleksandrs Terentjevs, Lucian A Constantin,

We studied uniform electron gas with a gap model in the context of density functional theory. On the basis of this analysis, we constructed two local gap models that are used in generalized gradient approximation (GGA) correlation functionals that satisfy numerous exact constraints for correlation energy. The first one, named ... Read more >>

J Chem Theory Comput (Journal of chemical theory and computation)
[2014, 10(5):2016-2026]

Cited: 2 times

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Laplacian-Level Kinetic Energy Approximations Based on the Fourth-Order Gradient Expansion: Global Assessment and Application to the Subsystem Formulation of Density Functional Theory.

Savio Laricchia, Lucian A Constantin, Eduardo Fabiano, Fabio Della Sala,

We tested Laplacian-level meta-generalized gradient approximation (meta-GGA) noninteracting kinetic energy functionals based on the fourth-order gradient expansion (GE4). We considered several well-known Laplacian-level meta-GGAs from the literature (bare GE4, modified GE4, and the MGGA functional of Perdew and Constantin (Phys. Rev. B 2007,75, 155109)), as well as two newly designed ... Read more >>

J Chem Theory Comput (Journal of chemical theory and computation)
[2014, 10(1):164-179]

Cited: 11 times

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