Full Text Journal Articles by
Author Fabio Della Sala

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Minimal auxiliary basis set for time-dependent density functional theory and comparison with tight-binding approximations: Application to silver nanoparticles.

Giulia Giannone, Fabio Della Sala,

The modeling of optical spectra of plasmonic nanoparticles via first-principles approaches is computationally expensive; thus, methods with high accuracy/computational cost ratio are required. Here, we show that the Time-Dependent Density Functional Theory (TDDFT) approach can be strongly simplified if only one s-type function per atom is employed in the auxiliary ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2020, 153(8):084110]

Cited: 0 times

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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]

Cited: 0 times

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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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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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Optical properties of plasmonic core-shell nanomatryoshkas: a quantum hydrodynamic analysis.

Muhammad Khalid, Fabio Della Sala, Cristian Ciracì,

Plasmonic response of the metallic structure characterized by sub-nanometer dielectric gaps can be strongly affected by nonlocal or quantum effects. In this paper, we investigate these effects in spherical Na and Au nanomatryoshka structures with sub-nanometer core-shell separation. We use the state-of-the-art quantum hydrodynamic theory (QHT) to study both near-field ... Read more >>

Opt Express (Optics express)
[2018, 26(13):17322-17334]

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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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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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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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Enhancement of radiative processes in nanofibers with embedded plasmonic nanoparticles.

Radoslaw Jurga, Fabio Della Sala, Dario Pisignano, Cristian Ciracì,

Efficient manipulation and long-distance transport of single photons is a key component in nanoscale quantum optics. In this Letter, we study the emission properties of an individual light emitter placed into a nanofiber and coupled to a metallic nanoparticle. We find that plasmonic field enhancement together with nanofiber optical confinement ... Read more >>

Opt Lett (Optics letters)
[2016, 41(7):1632-1635]

Cited: 1 time

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Exciton-Plasmon Coupling Enhancement via Metal Oxidation.

Francesco Todisco, Stefania D'Agostino, Marco Esposito, Antonio I Fernández-Domínguez, Milena De Giorgi, Dario Ballarini, Lorenzo Dominici, Iolena Tarantini, Massimo Cuscuná, Fabio Della Sala, Giuseppe Gigli, Daniele Sanvitto,

In this paper, we report on the effect of metal oxidation on strong coupling interactions between silver nanostructures and a J-aggregated cyanine dye. We show that metal oxidation can sensibly affect the plexcitonic system, inducing a change in the coupling strength. In particular, we demonstrate that the presence of oxide ... Read more >>

ACS Nano (ACS nano)
[2015, 9(10):9691-9699]

Cited: 5 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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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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First principles optical spectra of the β-SiC(0 0 1)/Al interface.

Aleksandrs Terentjevs, Paolo E Trevisanutto, Lucian A Constantin, Fabio Della Sala,

The optical spectra of the β-SiC(0 0 1)/Al interface has been studied using first principles time-dependent density functional theory. We considered the bare random phase approximation as well as two different exchange-correlation kernels, i.e. the adiabatic-local-density-approximation and the jellium-with-gap kernel of Trevisanutto et al (2013 Phys. Rev. B 87 205143). ... Read more >>

J Phys Condens Matter (Journal of physics. Condensed matter : an Institute of Physics journal)
[2014, 26(26):265006]

Cited: 0 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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A simple non-empirical procedure for spin-component-scaled MP2 methods applied to the calculation of the dissociation energy curve of noncovalently-interacting systems.

Ireneusz Grabowski, Eduardo Fabiano, Fabio Della Sala,

We present a simple and non-empirical method to determine optimal scaling coefficients, within the (spin-component)-scaled MP2 approach, for calculating intermolecular potential energies of noncovalently-interacting systems. The method is based on an observed proportionality between (spin-component) MP2 and CCSD(T) energies for a wide range of intermolecular distances and allows us to ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2013, 15(37):15485-15493]

Cited: 2 times

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Metallic-like stoichiometric copper sulfide nanocrystals: phase- and shape-selective synthesis, near-infrared surface plasmon resonance properties, and their modeling.

Yi Xie, Luigi Carbone, Concetta Nobile, Vincenzo Grillo, Stefania D'Agostino, Fabio Della Sala, Cinzia Giannini, Davide Altamura, Christian Oelsner, Carola Kryschi, P Davide Cozzoli,

In the realm of semiconductor nanomaterials, a crystal lattice heavily doped with cation/anion vacancies or ionized atomic impurities is considered to be a general prerequisite to accommodating excess free carriers that can support localized surface plasmon resonance (LSPR). Here, we demonstrate a surfactant-assisted nonaqueous route to anisotropic copper sulfide nanocrystals, ... Read more >>

ACS Nano (ACS nano)
[2013, 7(8):7352-7369]

Cited: 47 times

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Spin-dependent gradient correction for more accurate atomization energies of molecules.

Lucian A Constantin, Eduardo Fabiano, Fabio Della Sala,

We discuss, simplify, and improve the spin-dependent correction of Constantin et al. [Phys. Rev. B 84, 233103 (2011)] for atomization energies, and develop a density parameter of the form v ∝ |∇n|/n(10/9), found from the statistical ensemble of one-electron densities. The here constructed exchange-correlation generalized gradient approximations (GGAs), named zvPBEsol ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2012, 137(19):194105]

Cited: 5 times

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Nonuniform scaling applied to surface energies of transition metals.

Letizia Chiodo, Lucian A Constantin, Eduardo Fabiano, Fabio Della Sala,

We construct a generalized gradient approximation of the exchange-correlation energy that satisfies the nonuniform scaling in one dimension and is accurate in the whole quasi-two-dimensional (Q2D) regime. Using spatial and energetic analyses of metal (111) surfaces, we show that the Q2D behavior is important at the surface of most transition ... Read more >>

Phys. Rev. Lett. (Physical review letters)
[2012, 108(12):126402]

Cited: 6 times

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