Zobrazeno 1 - 10 of 44 pro vyhledávání: '"S. Laricchia"'
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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
Autor: F. Della Sala, S. Laricchia, Lucian A. Constantin, Eduardo Fabiano
Publikováno v: Journal of chemical theory and computation 10 (2014): 164–179. doi:10.1021/ct400836s
info:cnr-pdr/source/autori:Laricchia S. [ 1 ] ; Constantin L. A. [ 1 ] ; Fabiano E. [ 2 ] ; Della Sala F. [ 1,2 ]/titolo:Laplacian-Level Kinetic Energy Approximations Based on the Fourth-Order Gradient Expansion: Global Assessment and Application to the Subsystem Formulation of Density Functional Theory/doi:10.1021%2Fct400836s/rivista:Journal of chemical theory and computation/anno:2014/pagina_da:164/pagina_a:179/intervallo_pagine:164–179/volume:10
Journal of Chemical Theory and Computation
We test Laplacian-level meta-generalized gradient approximation (meta-GGA) non-interacting kinetic energy functionals based on the fourth-order gradient expansion (GE4). We consider several well known Laplacian-level meta-GGAs from literature (bare G
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ab924eaa2a35ecc825b5e8bb21414fff
https://doi.org/10.1021/ct400836s
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3
Nonlocal energy-optimized kernel: Recovering second-order exchange in the homogeneous electron gas
Autor: Jefferson E. Bates, S. Laricchia, Adrienn Ruzsinszky
Publikováno v: Physical Review B. 93
In order to remedy some of the shortcomings of the random phase approximation (RPA) within adiabatic connection fluctuation-dissipation (ACFD) density functional theory, we introduce a short-ranged, exchange-like kernel that is one-electron self-corr
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ec776f55ae42e5e97c6b698192f2446b
https://doi.org/10.1103/physrevb.93.045119
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4
Frozen density embedding calculations with the orbital-dependent localized Hartree–Fock Kohn–Sham potential
Autor: S. Laricchia, F. Della Sala, Eduardo Fabiano
Publikováno v: Chemical physics letters
518 (2011): 114. doi:10.1016/j.cplett.2011.10.055
info:cnr-pdr/source/autori:S. Laricchia, E. Fabiano, F. Della Sala/titolo:Frozen Density Embedding Calculations with the Orbital-Dependent Localized Hartree-Fock Kohn-Sham Potential/doi:10.1016%2Fj.cplett.2011.10.055/rivista:Chemical physics letters (Print)/anno:2011/pagina_da:114/pagina_a:/intervallo_pagine:114/volume:518
We extend the Kohn–Sham equations with constrained density (KSCED) to the use of orbital dependent functionals, namely the localized Hartree–Fock (LHF) functional, which is free from the Coulomb self-interaction error. We show that the LHF-KSCED
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::636d7271bcb3f96f3278b6b64b5f216f
https://doi.org/10.1016/j.cplett.2011.10.055
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5
Generalized Gradient Approximations of the Noninteracting Kinetic Energy from the Semiclassical Atom Theory: Rationalization of the Accuracy of the Frozen Density Embedding Theory for Nonbonded Interactions
Autor: Lucian A. Constantin, F. Della Sala, Eduardo Fabiano, S. Laricchia
Publikováno v: Journal of Chemical Theory and Computation
Journal of chemical theory and computation (Online) 7 (2011): 2439. doi:10.1021/ct200382w
info:cnr-pdr/source/autori:S. Laricchia, E. Fabiano, L. A. Constantin, F. Della Sala/titolo:Generalized Gradient Approximations of the Noninteracting Kinetic Energy from the Semiclassical Atom Theory: Rationalization of the Accuracy of the Frozen Density Embedding Theory for Nonbonded Interactions/doi:10.1021%2Fct200382w/rivista:Journal of chemical theory and computation (Online)/anno:2011/pagina_da:2439/pagina_a:/intervallo_pagine:2439/volume:7
We present a new class of noninteracting kinetic energy (KE) functionals, derived from the semiclassical-atom theory. These functionals are constructed using the link between exchange and kinetic energies and employ a generalized gradient approximati
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::44f09179bd3e1b20893240b7b37e76a8
https://doi.org/10.1021/ct200382w
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7
The role of exact-exchange in the theoretical description of organic-metal interfaces
Autor: S. Laricchia, Fabio Della Sala, Eduardo Fabiano, Manuel Piacenza, Stefania D’Agostino
Publikováno v: International Journal of Quantum Chemistry. 110:2162-2171
We investigate the ability of different density functional methods to describe the electronic properties of isolated gold clusters, self-assembled monolayers (SAM) of oligophenylthiols (including the depolarization effect), and the biphenylthiol/gold
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d88f9f1382397d8d4b4ff0392c4685e1
https://doi.org/10.1002/qua.22548
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8
Fluorine-thiophene-substituted organic dyes for dye sensitized solar cells
Autor: Agostina Lina Capodilupo, Eduardo Fabiano, Fabio Della Sala, Claudia Carlucci, Rosaria Anna Picca, Angela Scrascia, Giuseppe Gigli, S. Laricchia, Luisa De Marco, Giuseppe Ciccarella
Publikováno v: J. Mater. Chem. A 1 (2013): 11909–11921. doi:10.1039/C3TA10423K
info:cnr-pdr/source/autori:A. Scrascia, L. De Marco, S. Laricchia, R. A. Picca, C. Carlucci, E. Fabiano, A. L. Capodilupo, F. Della Sala, G. Gigli, G. Ciccarella/titolo:Fluorine-Thiophene-Substituted Organic Dyes For Dye Sensitized Solar Cells/doi:10.1039%2FC3TA10423K/rivista:J. Mater. Chem. A/anno:2013/pagina_da:11909/pagina_a:11921/intervallo_pagine:11909–11921/volume:1
Novel triphenylamine (TPA)-based organic dyes were synthesized and assessed for their performance in dye-sensitized solar cells (DSSCs). In the dyes considered the TPA group and the cyanoacetic acid have the role of electron-donor and -acceptor, resp
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c677fa8c2c0d67c55139ca4643efb7a1
https://hdl.handle.net/11587/386217
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9
Semilocal and hybrid density embedding calculations of ground-state charge-transfer complexes
Autor: F. Della Sala, S. Laricchia, Eduardo Fabiano
Publikováno v: The Journal of chemical physics 138 (2013): 124112. doi:10.1063/1.4795825
info:cnr-pdr/source/autori:S. Laricchia, E. Fabiano, F. Della Sala/titolo:Semilocal and hybrid density embedding calculations of ground-state charge-transfer complexes/doi:10.1063%2F1.4795825/rivista:The Journal of chemical physics/anno:2013/pagina_da:124112/pagina_a:/intervallo_pagine:124112/volume:138
We apply the frozen density embedding method, using a full relaxation of embedded densities through a freeze-and-thaw procedure, to study the electronic structure of several benchmark ground-state charge-transfer complexes, in order to assess the mer
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::73a05a302c8b088deeb882330de6596c
https://pubmed.ncbi.nlm.nih.gov/23556714
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10
On the accuracy of frozen density embedding calculations with hybrid and orbital-dependent functionals for non-bonded interaction energies
Autor: S. Laricchia, Eduardo Fabiano, F. Della Sala
Publikováno v: The Journal of Chemical Physics
Journal of chemical physics online 137 (2012): 014102. doi:10.1063/1.4730748
info:cnr-pdr/source/autori:S. Laricchia, E. Fabiano, F. Della Sala/titolo:On the accuracy of frozen density embedding calculations with hybrid and orbital-dependent functionals for non-bonded interaction energies/doi:10.1063%2F1.4730748/rivista:Journal of chemical physics online/anno:2012/pagina_da:014102/pagina_a:/intervallo_pagine:014102/volume:137
We analyze the accuracy of the frozen density embedding (FDE) method, with hybrid and orbital-dependent exchange-correlation functionals, for the calculation of the total interaction energies of weakly interacting systems. Our investigation is motiva
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d03f6ae5aa710fb0448c1cc81b028bc8
https://pubmed.ncbi.nlm.nih.gov/22779632
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