Zobrazeno 1 - 10 of 103 pro vyhledávání: '"Saverio Moroni"'
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Akademický článek
Superfluid transition of the second layer of 4He on graphite: Does substrate corrugation matter?
Autor: Massimo Boninsegni, Saverio Moroni
Publikováno v: Results in Physics, Vol 44, Iss , Pp 106186- (2023)
The second layer of 4He adsorbed on a graphite substrate is studied by Quantum Monte Carlo simulations. We make use of a microscopic model of the substrate fully accounting for its corrugation, and compare the results to those obtained with a smooth
Externí odkaz: https://doaj.org/article/e45898992cb54b17933d1207eee18987
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2
Quadriexcitons and excitonic condensate in a symmetric electron-hole bilayer with valley degeneracy
Autor: Stefania De Palo, F. Tramonto, Saverio Moroni, Gaetano Senatore
Using quantum Monte Carlo simulations we have mapped out the zero temperature phase diagram of a symmetric electron-hole bilayer with twofold valley degeneracy, as function of the interlayer distance $d$ and in-layer density $n$. We find that the eff
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::01b238f67da27952092d995c1b00c6c3
https://hdl.handle.net/11368/3038705
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3
Tailoring CIPSI Expansions for QMC Calculations of Electronic Excitations
Autor: Claudia Filippi, Monika Dash, Anthony Scemama, Saverio Moroni
Publikováno v: Journal of chemical theory and computation, 17(6), 3426-3434. American Chemical Society
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2021, ⟨10.1021/acs.jctc.1c00212⟩
Journal of Chemical Theory and Computation, 2021, ⟨10.1021/acs.jctc.1c00212⟩
International audience; The perturbatively selected configuration interaction scheme (CIPSI) is particularly effective in constructing determinantal expansions for quantum Monte Carlo (QMC) simulations with Jastrow-Slater wave functions: fast and smo
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::471dd8ac5bb6a4176db03d25a11dcb18
https://doi.org/10.1021/acs.jctc.1c00212
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4
Double excitation energies from quantum Monte Carlo using state-specific energy optimization
Autor: Stuart Shepard, Ramón L. Panadés-Barrueta, Saverio Moroni, Anthony Scemama, Claudia Filippi
Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2022, 18 (11), pp.6722-6731. ⟨10.1021/acs.jctc.2c00769⟩
Journal of chemical theory and computation, 18(11), 6722-6731. American Chemical Society
International audience; We show that recently developed quantum Monte Carlo methods, which provide accurate vertical transition energies for single excitations, also successfully treat double excitations. We study the double excitations in medium-siz
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::79a051589a889a3e5a2b05a58d9f5cea
http://arxiv.org/abs/2207.12160
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5
Variational Principles in Quantum Monte Carlo
Autor: Wim J. Briels, Anthony Scemama, Alice Cuzzocrea, Claudia Filippi, Saverio Moroni
Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2020, 16 (7), pp.4203-4212. ⟨10.1021/acs.jctc.0c00147⟩
Journal of chemical theory and computation 16 (2020): 4203–4212. doi:10.1021/acs.jctc.0c00147
info:cnr-pdr/source/autori:Cuzzocrea A.; Scemama A.; Briels W.J.; Moroni S.; Filippi C./titolo:Variational Principles in Quantum Monte Carlo: The Troubled Story of Variance Minimization/doi:10.1021%2Facs.jctc.0c00147/rivista:Journal of chemical theory and computation/anno:2020/pagina_da:4203/pagina_a:4212/intervallo_pagine:4203–4212/volume:16
Journal of chemical theory and computation 16(7), 4203-4212 (2020). doi:10.1021/acs.jctc.0c00147
Journal of chemical theory and computation, 16(7), 4203-4212. American Chemical Society
International audience; We investigate the use of different variational principles in quantum Monte Carlo, namely energy and variance minimization, prompted by the interest in the robust and accurate estimate of electronic excited states. For two pro
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bca2c84bccf90192180c89b1a28c8586
http://www.scopus.com/inward/record.url?scp=85088486702&partnerID=8YFLogxK
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6
Reference Excitation Energies of Increasingly Large Molecules: A QMC Study of Cyanine Dyes
Autor: Alice Cuzzocrea, Saverio Moroni, Anthony Scemama, Claudia Filippi
Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2022, 18 (2), pp.1089-1095. ⟨10.1021/acs.jctc.1c01162⟩
Journal of chemical theory and computation, 18(2), 1089-1095. American Chemical Society
We revisit here the lowest vertical excitations of cyanine dyes using quantum Monte Carlo and leverage on recent developments to systematically improve on previous results. In particular, we employ a protocol for the construction of compact and accur
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fb948acbcb456bd6747472be37d35004
https://pubmed.ncbi.nlm.nih.gov/35080893
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7
Localization versus inhomogeneous superfluidity: Submonolayer He4 on fluorographene, hexagonal boron nitride, and graphene
Autor: Pier Luigi Silvestrelli, Francesco Ancilotto, Saverio Moroni, Luciano Reatto
Publikováno v: Physical Review B. 103
We study a submonolayer $^{4}\mathrm{He}$ adsorbed on fluorographene (GF) and on hexagonal boron nitride (hBN) at low coverage. The adsorption potentials have been computed ab initio with a suitable density functional theory including dispersion forc
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1fc80f19b7ac6c82fee5f6a9bd469dec
https://doi.org/10.1103/physrevb.103.174514
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8
Energy derivatives in real-space diffusion Monte Carlo
Autor: Jesse van Rhijn, Claudia Filippi, Stefania De Palo, Saverio Moroni
Publikováno v: Journal of chemical theory and computation, 18(1), 118-123. American Chemical Society
Journal of Chemical Theory and Computation
We present unbiased, finite--variance estimators of energy derivatives for real--space diffusion Monte Carlo calculations within the fixed--node approximation. The derivative $d_\lambda E$ is fully consistent with the dependence $E(\lambda)$ of the e
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::796f656920496119144fb70b87941fa4
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10
Specific heat of thin He4 films on graphite
Autor: Saverio Moroni, Massimo Boninsegni
Publikováno v: Physical Review B. 102
The specific heat of a two-layer He-4 film adsorbed on a graphite substrate is estimated as a function of temperature by Quantum Monte Carlo simulations. The results are consistent with recent experimental observations, in that they broadly reproduce
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ba7c53b96590cbaca2587d4ee6dcd2cb
https://doi.org/10.1103/physrevb.102.235436
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