Zobrazeno 1 - 10 of 12 pro vyhledávání: '"Sara Giarrusso"'
1
Secondary Kinetic Peak in the Kohn-Sham Potential and Its Connection to the Response Step
Autor: Sara Giarrusso, Roeland Neugarten, Evert Jan Baerends, Klaas J. H. Giesbertz
Publikováno v: Journal of chemical theory and computation, 18(8), 4762-4773. American Chemical Society
Giarrusso, S, Neugarten, R, Baerends, E J & Giesbertz, K J H 2022, ' Secondary Kinetic Peak in the Kohn-Sham Potential and Its Connection to the Response Step ', Journal of chemical theory and computation, vol. 18, no. 8, pp. 4762-4773 . https://doi.org/10.1021/acs.jctc.2c00332
We consider a prototypical 1D model Hamiltonian for a stretched heteronuclear molecule and construct individual components of the corresponding KS potential, namely, the kinetic, the N - 1, and the conditional potentials. These components show very s
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1032efa5769db262b825b696da0ceec0
https://research.vu.nl/en/publications/8756f099-4450-4eb9-9c9e-8781a2c10a80
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3
The AuSc, AuTi, and AuFe molecules: Determination of the bond energies by Knudsen effusion mass spectrometry experiments combined with ab initio calculations
Autor: Elena Lucci, Sara Giarrusso, Guido Gigli, Andrea Ciccioli
Publikováno v: The Journal of Chemical Physics. 157:084303
The AuTi gaseous molecule was for the first time identified in vapors produced at high temperature from a gold–titanium alloy. The homogeneous equilibria AuTi(g) = Au(g) + Ti(g) (direct dissociation) and AuTi(g) + Au(g) = Au2(g) + Ti(g) (isomolecul
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::439c3da0b172564720a65eb0ad738a15
https://doi.org/10.1063/5.0094621
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4
Comparing correlation components and approximations in Hartree–Fock and Kohn–Sham theories via an analytical test case study
Autor: Sara Giarrusso, Aurora Pribram-Jones
Publikováno v: The Journal of Chemical Physics. 157:054102
The asymmetric Hubbard dimer is a model that allows for explicit expressions of the Hartree–Fock (HF) and Kohn–Sham (KS) states as analytical functions of the external potential, Δ v, and of the interaction strength, U. We use this unique circum
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aaf1547d8e8e059197530041a46260bc
https://doi.org/10.1063/5.0097095
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5
Exchange-Correlation Energy Densities and Response Potentials: Connection between Two Definitions and Analytical Model for the Strong-Coupling Limit of a Stretched Bond
Autor: Paola Gori-Giorgi, Sara Giarrusso
Publikováno v: The Journal of Physical Chemistry. a
Journal of Physical Chemistry A, 124(12), 2473-2482. American Chemical Society
The Journal of Physical Chemistry A
Giarrusso, S & Gori-Giorgi, P 2020, ' Exchange-Correlation Energy Densities and Response Potentials : Connection between Two Definitions and Analytical Model for the Strong-Coupling Limit of a Stretched Bond ', Journal of Physical Chemistry A, vol. 124, no. 12, pp. 2473-2482 . https://doi.org/10.1021/acs.jpca.9b10538
We analyze in depth two widely used definitions (from the theory of conditional probablity amplitudes and from the adiabatic connection formalism) of the exchange-correlation energy density and of the response potential of Kohn-Sham density functiona
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7cc3e7c01318f323d1820c371a481ce0
https://pubmed.ncbi.nlm.nih.gov/33186050
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6
Communication: Strong-interaction limit of an adiabatic connection in Hartree-Fock theory
Autor: Michael Seidl, Sara Giarrusso, Paola Gori-Giorgi, Stefan Vuckovic, Eduardo Fabiano
Publikováno v: Journal of Chemical Physics, 149(24):241101, 1-5. American Institute of Physics Publising LLC
Seidl, M, Giarrusso, S, Vuckovic, S, Fabiano, E & Gori-Giorgi, P 2018, ' Communication : Strong-interaction limit of an adiabatic connection in Hartree-Fock theory ', Journal of Chemical Physics, vol. 149, no. 24, 241101, pp. 1-5 . https://doi.org/10.1063/1.5078565
The Journal of Chemical Physics
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
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c669f6e67b4dae520f25a1d5984e21a8
https://pubmed.ncbi.nlm.nih.gov/30599697
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8
Erratum: 'Assessment of interaction-strength interpolation formulas for gold and silver clusters' [J. Chem. Phys. 148, 134106 (2018)]
Autor: Paola Gori-Giorgi, Sara Giarrusso, Fabio Della Sala, Eduardo Fabiano
Publikováno v: The Journal of chemical physics. 149(7)
With this Erratum, we provide corrections to certain mistakes appearing in the original publication.1 Namely, in Eq. (12), the -dependent Hamiltonian for the Hartree-Fock adiabatic connection lacks the external potential term. The correct equation is
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0ee7bdac8b97d38cf4c838659a632ded
https://pubmed.ncbi.nlm.nih.gov/29626908
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9
Response Potential in the Strong-Interaction Limit of Density Functional Theory:Analysis and Comparison with the Coupling-Constant Average
Autor: Stefan Vuckovic, Paola Gori-Giorgi, Sara Giarrusso
Publikováno v: Giarrusso, S, Vuckovic, S & Gori-Giorgi, P 2018, ' Response Potential in the Strong-Interaction Limit of Density Functional Theory : Analysis and Comparison with the Coupling-Constant Average ', Journal of Chemical Theory and Computation, vol. 14, no. 8, pp. 4151-4167 . https://doi.org/10.1021/acs.jctc.8b00386
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 14(8), 4151-4167. American Chemical Society
Using the formalism of the conditional amplitude, we study the response part of the exchange-correlation potential in the strong-coupling limit of density functional theory, analyzing its peculiar features and comparing it with the response potential
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::99875e402feadc802492709b5d9d9c64
https://hdl.handle.net/1871.1/5c562bd8-b0f3-46bb-96e5-e11469832fb1
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10
Sum-rules of the response potential in the strongly-interacting limit of DFT
Autor: Klaas J. H. Giesbertz, Paola Gori-Giorgi, Sara Giarrusso
Publikováno v: The European Physical Journal B
Giarrusso, S, Gori-Giorgi, P & Giesbertz, K J H 2018, ' Sum-rules of the response potential in the strongly-interacting limit of DFT ', European Physical Journal B, vol. 91, 186, pp. 1-6 . https://doi.org/10.1140/epjb/e2018-90301-8
European Physical Journal B, 91:186, 1-6. Springer New York
The response part of the exchange-correlation potential of Kohn-Sham density functional theory plays a very important role, for example for the calculation of accurate band gaps and excitation energies. Here we analyze this part of the potential in t
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a02e2a413f387d3e246777a645c080a0
http://arxiv.org/abs/1806.04196
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