Výsledky vyhledávání - "tight-binding bands"

Advanced capabilities for materials modelling with Quantum ESPRESSO

Autor: Martin Schlipf, Mitsuaki Kawamura, Emine Kucukbenli, M. Marsili, Matteo Cococcioni, Matteo Calandra, Xifan Wu, Huy-Viet Nguyen, Feliciano Giustino, Oliviero Andreussi, Guido Fratesi, Iurii Timrov, Paolo Giannozzi, Alexander Smogunov, Carlo Cavazzoni, Thomas Brumme, Tommaso Gorni, Nicola Marzari, Lorenzo Paulatto, Roberto Car, Giorgia Fugallo, Junteng Jia, Dario Rocca, Ngoc Linh Nguyen, Nicola Colonna, A. Dal Corso, Ivan Carnimeo, Anton Kokalj, Stefano Baroni, Alberto Otero-de-la-Roza, Uwe Gerstmann, Ari P. Seitsonen, Timo Thonhauser, M. Buongiorno Nardelli, Ralph Gebauer, Riccardo Sabatini, Samuel Poncé, Pietro Delugas, Oana Bunau, Francesco Mauri, Hsin-Yu Ko, Michele Lazzeri, Nathalie Vast, Andrea Ferretti, Robert A. DiStasio, Biswajit Santra, S. de Gironcoli, Paolo Umari, Andrea Floris, Davide Ceresoli

Publikováno v: Journal of Physics: Condensed Matter
Journal of Physics: Condensed Matter, IOP Publishing, 2017, 29, pp.465901. ⟨10.1088/1361-648X/aa8f79⟩
Journal of Physics: Condensed Matter, 2017, 29, pp.465901. ⟨10.1088/1361-648X/aa8f79⟩
Journal of physics. Condensed matter (Online) 29 (2017): 465901-1–465901-30. doi:10.1088/1361-648X/aa8f79
info:cnr-pdr/source/autori:Giannozzi P.; Andreussi O.; Brumme T.; Bunau O.; Buongiorno Nardelli M.; Calandra M.; Car R.; Cavazzoni C.; Ceresoli D.; Cococcioni M.; Colonna N.; Carnimeo I.; Dal Corso A.; De Gironcoli S.; Delugas P.; Distasio R.A.; Ferretti A.; Floris A.; Fratesi G.; Fugallo G.; Gebauer R.; Gerstmann U.; Giustino F.; Gorni T.; Jia J.; Kawamura M.; Ko H.-Y.; Kokalj A.; Kücükbenli E.; Lazzeri M.; Marsili M.; Marzari N.; Mauri F.; Nguyen N.L.; Nguyen, H.-V.; Otero-De-La-Roza A.; Paulatto L.; Poncé S.; Rocca D.; Sabatini R.; Santra B.; Schlipf M.; Seitsonen A.P.; Smogunov A.; Timrov I.; Thonhauser T.; Umari P.; Vast N.; Wu X.a; Baroni, S./titolo:Advanced capabilities for materials modelling with Quantum ESPRESSO/doi:10.1088%2F1361-648X%2Faa8f79/rivista:Journal of physics. Condensed matter (Online)/anno:2017/pagina_da:465901-1/pagina_a:465901-30/intervallo_pagine:465901-1–465901-30/volume:29

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-bo

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b57156ae0cffd3cd31a976c432907fb4
https://hal-cea.archives-ouvertes.fr/cea-01634887/file/Giannozzi_2017_J._Phys._Condens._Matter_29_465901_2.pdf

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Angular dependence of core hole screening in LiCoO2: A DFT+U calculation of the oxygen and cobalt K-edge x-ray absorption spectra

Autor: Juhin, Amelie, de Groot, Frank, Vanko, Gyoergy, Calandra, Matteo, Brouder, Christian, Sub Inorganic Chemistry and Catalysis, Inorganic Chemistry and Catalysis

Publikováno v: Physical review. B, Condensed matter and materials physics, 81(11). American Physical Society

Angular-dependent core hole screening effects have been found in the cobalt K-edge x-ray absorption spectrum of LiCoO2, using high-resolution data and parameter-free general gradient approximation plus U calculations. The Co 1s core hole on the absor

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=narcis______::03cde8b1cd5c5b0f7b5406b12a12e06c
https://dspace.library.uu.nl/handle/1874/290899

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Angular dependence of core hole screening in LiCoO2: A DFT+U calculation of the oxygen and cobalt K-edge x-ray absorption spectra

Publikováno v: Physical review. B, Condensed matter and materials physics. 81(11)

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dris___00893::3f37d4b9305aef0fe668e0b08992788a
https://hdl.handle.net/1874/290899

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Turbo charging time-dependent density-functional theory with Lanczos chains

Autor: Yousef Saad, Dario Rocca, Ralph Gebauer, Stefano Baroni

Publikováno v: The Journal of chemical physics 128 (2008). doi:10.1063/1.2899649
info:cnr-pdr/source/autori:Rocca, D; Gebauer, R; Saad, Y; Baroni, S/titolo:Turbo charging time-dependent density-functional theory with Lanczos chains/doi:10.1063%2F1.2899649/rivista:The Journal of chemical physics/anno:2008/pagina_da:/pagina_a:/intervallo_pagine:/volume:128

We introduce a new implementation of time-dependent density-functional theory which allows the \emph{entire} spectrum of a molecule or extended system to be computed with a numerical effort comparable to that of a \emph{single} standard ground-state

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8a1d3eaba9c23f1f15b6775f041088b7
https://doi.org/10.1063/1.2899649

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