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pro vyhledávání: '"Laflamme Janssen, Jonathan"'
In this article we address the question whether it is possible to learn the differential equations describing the physical properties of a dynamical system, subject to non-conservative forces, from observations of its realspace trajectory(ies) only.
Externí odkaz:
http://arxiv.org/abs/2010.11270
Autor:
Laflamme Janssen, Jonathan
La présente thèse porte sur les limites de la théorie de la fonctionnelle de la densité et les moyens de surmonter celles-ci. Ces limites sont explorées dans le contexte d'une implémentation traditionnelle utilisant une base d'ondes planes. Dan
Externí odkaz:
http://hdl.handle.net/1866/10809
In this article we address the question whether it is possible to learn the differential equations describing the physical properties of a dynamical system, subject to non-conservative forces, from observations of its realspace trajectory(ies) only.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6322dabc66f8b028837e94a2e6e11a03
http://arxiv.org/abs/2010.11270
http://arxiv.org/abs/2010.11270
The accurate ab initio description of effective masses is of key interest in the design of materials with high mobility. However, up to now, they have been calculated using finite-difference estimation of density functional theory (DFT) electronic ba
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______1493::b577a717fab921ccb937467df9689125
https://hdl.handle.net/2078.1/157772
https://hdl.handle.net/2078.1/157772
Autor:
Laflamme Janssen, Jonathan, Rousseau, Bruno, Côté, Michel, 19th European Theoretical Spectroscopy Facility Workshop on Electronic Excitations
Traditional plane wave G0W0 calculation size is limited by two bottlenecks : the need to invert a large matrix (the dielectric matrix) and the need to carry out summations over a large number of electronic states (conduction states). The first bottle
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______1493::6a3cf2497793921aef42f69dd2d88485
https://hdl.handle.net/2078.1/155448
https://hdl.handle.net/2078.1/155448
The G0W0 approach is an accurate method to give a physical meaning to the eigenvalues obtained in adensity-functional theory (DFT) calculation.However, the calculation of such corrections with plane wave codes is currently prohibitive for systems wit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______1493::9c9853a6ef8938172044b9a40130acf3
https://hdl.handle.net/2078.1/154193
https://hdl.handle.net/2078.1/154193
Publikováno v:
Physical Review B: Condensed Matter and Materials Physics (1998-2015)
Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2012, 84, pp.115104. ⟨10.1103/PhysRevB.84.155104⟩
Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2012, 84, pp.115104. ⟨10.1103/PhysRevB.84.155104⟩
We study the electron-phonon coupling in the C60 fullerene within the first-principles GW approach, focusing on the lowest unoccupied t1u three-fold electronic state which is relevant for the superconducting transition in electron doped fullerides. I
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c06c67f007fce98600219631d3f0377c
https://hal.archives-ouvertes.fr/hal-00935114
https://hal.archives-ouvertes.fr/hal-00935114
Autor:
Laflamme Janssen, Jonathan, Rousseau, Bruno, Bérubé, Nicolas, Geadah-Antonius, Gabriel, Côté, Michel
Density-functional theory (DFT) is currently the ab initio method most widely used to predict electronic energy levels of new molecules. However, approximations intrinsic to the theory limit the accuracy of calculated energy levels to about ±0.5 eV.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______1493::5740e75956ae79a8486860fe21680613
https://hdl.handle.net/2078.1/155449
https://hdl.handle.net/2078.1/155449
One of the main research efforts of the recent years has been the development of an efficient way to select desired carbon nanotubes according to their size and their electronic properties. This selectivity would allow easier fabrication of field eff
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______1493::1fc8557b5923ba7d786b7762c211eae5
https://hdl.handle.net/2078.1/154194
https://hdl.handle.net/2078.1/154194
G0W0 corrections to DFT band structures are a popular way to go beyond the accuracy DFT is able to provide. However, the calculation of such corrections with the ABINIT code is currently prohibitive for systems with more than a few hundreds of electr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::55caaadd06091e5b9f682d8a156ad524
https://hdl.handle.net/2078.1/155452
https://hdl.handle.net/2078.1/155452