Zobrazeno 1 - 10 of 98 pro vyhledávání: '"Julien Toulouse"'
1
Semiclassical approximations of photoabsorption cross sections beyond the continuum threshold
Autor: Julien Toulouse
Publikováno v: The European Physical Journal A. 59
We develop semiclassical approximations for calculating photoabsorption cross sections beyond the continuum threshold in quantum many-body systems. These approximations use the fully quantum-mechanical Wigner function of the ground state and semiclas
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a234dd2b69544a1d677d4e839d81b5a3
https://doi.org/10.1140/epja/s10050-023-01015-6
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2
Photoionization and core resonances from range-separated time-dependent density-functional theory for open-shell states: Example of the lithium atom
Autor: Julien Toulouse, Karno Schwinn, Felipe Zapata, Antoine Levitt, Éric Cancès, Eleonora Luppi
Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, 2022, 157, pp.244104
We consider the calculations of photoionization spectra and core resonances of open-shell systems using range-separated time-dependent density-functional theory. Specifically, we use the time-dependent range-separated hybrid (TDRSH) scheme, combining
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8817c6cd69a09f74c04c5e538581230a
https://hal.sorbonne-universite.fr/hal-03849878/file/paper_lithium.pdf
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3
Basis-set correction for coupled-cluster estimation of dipole moments
Autor: Emmanuel Giner, Diata Traore, Julien Toulouse
Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, 2022, 156 (17), ⟨10.1063/5.0087794⟩
The present work proposes an approach to obtain a basis-set correction based on density-functional theory (DFT) for the computation of molecular properties in wave-function theory (WFT). This approach allows one to accelerate the basis-set convergenc
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::034d479a767a0f59684eab0d5eeecb17
https://pubmed.ncbi.nlm.nih.gov/35525643
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4
Systematic lowering of the scaling of Monte Carlo calculations by partitioning andsubsampling
Autor: Antoine Bienvenu, Jonas Feldt, Julien Toulouse, Roland Assaraf
We propose to compute physical properties by Monte Carlo calculations using conditional expectation values. The latter are obtained on top of the usual Monte Carlo sampling by partitioning the physical space in several subspaces or fragments, and sub
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f7acba2b47d48b1c58be2c7faee3230f
http://arxiv.org/abs/2205.00677
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7
Basis-set correction based on density-functional theory: Rigorous framework for a one-dimensional model
Autor: Emmanuel Giner, Diata Traore, Julien Toulouse
We re-examine the recently introduced basis-set correction theory based on density-functional theory, which consists of correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional model
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c30f6334dad2b476b5e098a0f871e1df
https://hal.archives-ouvertes.fr/hal-03453824
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8
Self-consistent density-based basis-set correction: How much do we lower total energies and improve dipole moments?
Autor: Julien Toulouse, Emmanuel Giner, Barthélémy Pradines, Diata Traore
Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2021, 155 (4), pp.044109. ⟨10.1063/5.0057957⟩
Journal of Chemical Physics, 2022, 155, pp.044109
International audience; This work provides a self-consistent extension of the recently proposed density-based basis-set correction method for wave-function electronic-structure calculations [J. Chem. Phys. 149, 194301 (2018)]. In contrast to the prev
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9551c01cfce78f98b224460364ca144f
https://hal.archives-ouvertes.fr/hal-03234580
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9
Short‐range correlation energy of the relativistic homogeneous electron gas
Autor: Julien Paquier, Julien Toulouse
Publikováno v: International Journal of Quantum Chemistry
International Journal of Quantum Chemistry, Wiley, 2021, ⟨10.1002/qua.26685⟩
International audience; We construct the complementary short-range correlation relativistic local-density-approximation functional to be used in relativistic range-separated density-functional theory based on a Dirac-Coulomb Hamiltonian in the no-pai
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c407b6b7a2831370d76f13f18e9b3073
https://hal.archives-ouvertes.fr/hal-03234781
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10
Relativistic density-functional theory based on effective quantum electrodynamics
Autor: Julien Toulouse
Publikováno v: SciPost Chemistry
A relativistic density-functional theory based on a Fock-space effective quantum-electrodynamics (QED) Hamiltonian using the Coulomb or Coulomb-Breit two-particle interaction is developed. This effective QED theory properly includes the effects of va
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::13e75918d2df475eda5b166b92cab193
http://arxiv.org/abs/2102.10465
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