المؤلفون: Zhu, Junyan, Cao, Jiang, Song, Cheng, Li, Bo, Han, Zhengsheng

المصدر: Computer Physics Communications, 302

مصطلحات موضوعية: Quantum transport simulation, Non-equilibrium Green's function, Maximally localized Wannier functions, Non-linear Poisson's equation

وصف الملف: application/application/pdf

Relation: http://hdl.handle.net/20.500.11850/674722

الاتاحة: https://hdl.handle.net/20.500.11850/674722
https://doi.org/10.3929/ethz-b-000674722

المؤلفون: Martínez, Emanuel A., Beltrán Fínez, Juan Ignacio, Bruno, Flavio Y.

مصطلحات موضوعية: Python2, DESBand structure, Maximally localized Wannier functions SrTiO3 Schrödinger-Poisson scheme, Lenguajes de programación, 1203.23 Lenguajes de Programación

وصف الملف: application/pdf

Relation: PID2019-105238GA-I00; PID2021-122980OB-C51; 2018-T1/IND-10521; PR87/19; Martínez, E. A., Beltrán Fínez, J. I. & Bruno, F. Y. «BinPo: An Open-Source Code to Compute the Band Structure of Two-Dimensional Electron Systems». Computer Physics Communications, vol. 284, marzo de 2023, p. 108595. DOI.org (Crossref), https://doi.org/10.1016/j.cpc.2022.108595.; https://hdl.handle.net/20.500.14352/72806

الاتاحة: https://hdl.handle.net/20.500.14352/72806
https://doi.org/10.1016/j.cpc.2022.108595

المؤلفون: Pouya Partovi-Azar, Thomas D. Kühne

المصدر: Micromachines; Volume 12; Issue 10; Pages: 1212

مصطلحات موضوعية: Raman spectrscopy, maximally localized Wannier functions, density functional theory, Car-Parrinello molecular dynamics

وصف الملف: application/pdf

Relation: D：Materials and Processing; https://dx.doi.org/10.3390/mi12101212

الاتاحة: https://doi.org/10.3390/mi12101212

المؤلفون: Matić, Mislav, Župančić, Tin, Poljak, Mirko

المساهمون: Skala, Karolj

المصدر: 2022 45th Jubilee International Convention on Information, Communication and Electronic Technology (MIPRO).

مصطلحات موضوعية: Computer Science::Mathematical Software, quantum transport, Green's functions, bismuthene nanoribbon, parallel computing, density functional theory (DFT), maximally-localized Wannier functions (MLWF), Message Passing Interface (MPI), Math Kernel Library (MKL)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8c03e18772e9b2af439f2349df8c8e63
https://doi.org/10.23919/mipro55190.2022.9803335

المؤلفون: Mislav Matić, Mirko Poljak

المساهمون: Gamiz, F., Medina-Bailón, C.

مصطلحات موضوعية: ab initio, DFT, maximally localized Wannier functions, GeS, germanium monosulfide, nanoribbon, nanostructure, quantum transport, NEGF, Green functions, nonequilibrium, Materials Chemistry, Electrical and Electronic Engineering, Condensed Matter Physics, Electronic, Optical and Magnetic Materials

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::20dab24d9473d5c3f4ba14cc8e67e8ec
https://www.bib.irb.hr/1214809

المؤلفون: Foucaud, Y., Vuilleumier, Rodolphe, Siboulet, Bertrand, Duvail, Magali, Diat, Olivier, Jonchere, Alban, Dufrêche, Jean-François

المساهمون: Modélisation Mésoscopique et Chimie Théorique (LMCT), Institut de Chimie Séparative de Marcoule (ICSM - UMR 5257), Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Institut des Sciences et technologies pour une Economie Circulaire des énergies bas carbone (ISEC), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Montpellier (UM)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM), Université de Montpellier (UM)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Institut des Sciences et technologies pour une Economie Circulaire des énergies bas carbone (ISEC), Université de Montpellier (UM), Processus d'Activation Sélective par Transfert d'Energie Uni-électronique ou Radiatif (UMR 8640) (PASTEUR), Département de Chimie - ENS-PSL, École normale supérieure - Paris (ENS-PSL), Université Paris Sciences et Lettres (PSL)-Université Paris Sciences et Lettres (PSL)-École normale supérieure - Paris (ENS-PSL), Université Paris Sciences et Lettres (PSL)-Université Paris Sciences et Lettres (PSL)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Ions aux Interfaces Actives (L2IA)

المصدر: European Colloid and Interface Society ECIS 2021 ; https://hal.umontpellier.fr/hal-04695950 ; European Colloid and Interface Society ECIS 2021, Sep 2021, Athènes, Greece

مصطلحات موضوعية: Non-linear Optics, Density Functional Theory DFT, Maximally Localized Wannier Functions, Quadrupole, Interface-specificity, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry

جغرافية الموضوع: Athènes, Greece

الاتاحة: https://hal.umontpellier.fr/hal-04695950

المؤلفون: Jaram, Josip

المساهمون: Poljak, Mirko

مصطلحات موضوعية: monosloj germanij-sulfida (GeS), nanovrpce, formalizam Greenovih funkcija izvan ravnoteže (NEGF), kvantni transport, maksimalno lokalizirane Wannierove funkcije (MLWF), vakancije, rubni defekti, vodljivost, transportni zabranjeni pojas, monolayer germanium-sulfide (GeS), nanoribbon, non-equilibrium Green’s function (NEGF), quantum transport, maximally-localized Wannier functions (MLWF), vacancies, edge defects, conductance, transport gap

وصف الملف: application/pdf

Relation: https://zir.nsk.hr/islandora/object/fer:12365; https://urn.nsk.hr/urn:nbn:hr:168:740299; https://repozitorij.unizg.hr/islandora/object/fer:12365; https://repozitorij.unizg.hr/islandora/object/fer:12365/datastream/PDF

الاتاحة: https://zir.nsk.hr/islandora/object/fer:12365
https://urn.nsk.hr/urn:nbn:hr:168:740299
https://repozitorij.unizg.hr/islandora/object/fer:12365
https://repozitorij.unizg.hr/islandora/object/fer:12365/datastream/PDF

المؤلفون: Cancès, Eric, Deleurence, Amélie, Lewin, Mathieu

المساهمون: Methods and engineering of multiscale computing from atom to continuum (MICMAC), Inria Paris-Rocquencourt, Institut National de Recherche en Informatique et en Automatique (Inria)-Institut National de Recherche en Informatique et en Automatique (Inria)-École nationale des ponts et chaussées (ENPC), Centre d'Enseignement et de Recherche en Mathématiques, Informatique et Calcul Scientifique (CERMICS), Institut National de Recherche en Informatique et en Automatique (Inria)-École nationale des ponts et chaussées (ENPC), Analyse, Géométrie et Modélisation (AGM - UMR 8088), Centre National de la Recherche Scientifique (CNRS)-CY Cergy Paris Université (CY), ANR-05-BLAN-0051,ACCQUAREL,Approches computationnelles en Chimie Quantique Relativiste(2005)

المصدر: ISSN: 0953-8984 ; EISSN: 1361-648X.

مصطلحات موضوعية: crystal with a defect, density functional theory, maximally localized Wannier functions, 31.10.+z, [PHYS.MPHY]Physics [physics]/Mathematical Physics [math-ph], [MATH.MATH-MP]Mathematics [math]/Mathematical Physics [math-ph], [PHYS.COND.CM-GEN]Physics [physics]/Condensed Matter [cond-mat]/Other [cond-mat.other], [PHYS.QPHY]Physics [physics]/Quantum Physics [quant-ph]

الاتاحة: https://hal.science/hal-00152223
https://hal.science/hal-00152223v2/document
https://hal.science/hal-00152223v2/file/Cances-Deleurence-Lewin_defects2.pdf

المؤلفون: Thomas Ponweiser

المساهمون: Małgorzata Wierzbowska

مصطلحات موضوعية: wannier90, maximally-localized Wannier functions, Berry phase, anomalous Hall conductivity, orbital magnetization, performance optimization, HPCToolkit

Relation: https://zenodo.org/communities/prace; https://zenodo.org/communities/eu; https://doi.org/10.5281/zenodo.825536; https://doi.org/10.5281/zenodo.825537; oai:zenodo.org:825537

الاتاحة: https://doi.org/10.5281/zenodo.825537

المؤلفون: Aligia, Armando Ángel, Helman, Christian

المصدر: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET

مصطلحات موضوعية: purl.org/becyt/ford/1 [https], spin order, purl.org/becyt/ford/1.3 [https], orbital order, maximally localized Wannier functions, orbital dimets

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=od______3056::49669781dfda4fa6c1bd37bb9cc4580f
https://link.aps.org/doi/10.1103/PhysRevB.99.195150

المؤلفون: Ambrosetti A., Silvestrelli P. L.

المساهمون: Ambrosetti, A., Silvestrelli, P. L.

مصطلحات موضوعية: Bloch function, Bonding analysi, Charge distribution, Computational chemistry, Localized molecular orbital, Maximally localized Wannier functions

Relation: info:eu-repo/semantics/altIdentifier/isbn/9781119148739; info:eu-repo/semantics/altIdentifier/isbn/9781119103936; info:eu-repo/semantics/altIdentifier/wos/WOS:000399975800007; ispartofbook:Reviews in Computational Chemistry; volume:29; firstpage:327; lastpage:368; numberofpages:42; http://hdl.handle.net/11577/3360077; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85010431301

الاتاحة: http://hdl.handle.net/11577/3360077
https://doi.org/10.1002/9781119148739.ch6

المؤلفون: Pier Luigi Silvestrelli, Alberto Ambrosetti

المصدر: Reviews in Computational Chemistry

مصطلحات موضوعية: Physics, Wannier function, Computational chemistry, 010304 chemical physics, Charge density, Localized molecular orbitals, 01 natural sciences, Tight binding, Quantum mechanics, Maximally localized Wannier functions, 0103 physical sciences, Bloch functions, Bonding analysis, Charge distribution, 010306 general physics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1fafe934ffedef68111add996c2be282
http://hdl.handle.net/11577/3360077

المؤلفون: Giovanni Pizzi, Dmitri Volja, Boris Kozinsky, Marco Fornari, Nicola Marzari

مصطلحات موضوعية: Wannier function, Condensed Matter - Materials Science, Basis (linear algebra), Fortran, Band interpolation, Maximally-localized Wannier functions, General Physics and Astronomy, Binary number, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, computer.software_genre, Computational science, Band velocities, Condensed Matter::Materials Science, Tight binding, Thermoelectric properties, Hardware and Architecture, Quantum mechanics, Wannier90, Compiler, computer, computer.programming_language, Mathematics, Interpolation, Test data

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::800c161cd0f97db4615e732b1217f2b1

المؤلفون: Dmitri Volja, Marco Fornari, Giovanni Pizzi, Nicola Marzari, Boris Kozinsky

المصدر: Computer Physics Communications. 185:2311-2312

مصطلحات موضوعية: Wannier function, Basis (linear algebra), Band interpolation, Maximally-localized Wannier functions, General Physics and Astronomy, Semiclassical physics, Exponential function, Band velocities, Brillouin zone, symbols.namesake, Thermoelectric properties, Hardware and Architecture, Quantum mechanics, Boltzmann constant, symbols, Wannier90, Constant (mathematics), Basis set, Mathematics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cd85441fbac534dde30b50d9391f5963
https://doi.org/10.1016/j.cpc.2014.05.004

المؤلفون: Mathieu Lewin, Amélie Deleurence, Eric Cancès

المساهمون: Methods and engineering of multiscale computing from atom to continuum (MICMAC), Inria Paris-Rocquencourt, Institut National de Recherche en Informatique et en Automatique (Inria)-Institut National de Recherche en Informatique et en Automatique (Inria)-École des Ponts ParisTech (ENPC), Centre d'Enseignement et de Recherche en Mathématiques, Informatique et Calcul Scientifique (CERMICS), Institut National de Recherche en Informatique et en Automatique (Inria)-École des Ponts ParisTech (ENPC), Analyse, Géométrie et Modélisation (AGM - UMR 8088), Centre National de la Recherche Scientifique (CNRS)-CY Cergy Paris Université (CY), ANR-05-BLAN-0051,ACCQUAREL,Approches computationnelles en Chimie Quantique Relativiste(2005), Lewin, Mathieu, Programme non thématique - Appel à projets de recherche - Approches computationnelles en Chimie Quantique Relativiste - - ACCQUAREL2005 - ANR-05-BLAN-0051 - BLANC - VALID, CY Cergy Paris Université (CY)-Centre National de la Recherche Scientifique (CNRS)

المصدر: Journal of Physics: Condensed Matter
Journal of Physics: Condensed Matter, IOP Publishing, 2008, 20, pp.294213
Journal of Physics: Condensed Matter, 2008, 20, pp.294213

مصطلحات موضوعية: Density matrix, [PHYS.MPHY]Physics [physics]/Mathematical Physics [math-ph], FOS: Physical sciences, 01 natural sciences, Crystal, [PHYS.QPHY]Physics [physics]/Quantum Physics [quant-ph], Perfect crystal, [PHYS.COND.CM-GEN] Physics [physics]/Condensed Matter [cond-mat]/Other [cond-mat.other], [MATH.MATH-MP]Mathematics [math]/Mathematical Physics [math-ph], Quantum mechanics, 0103 physical sciences, General Materials Science, [MATH.MATH-MP] Mathematics [math]/Mathematical Physics [math-ph], 0101 mathematics, 010306 general physics, [PHYS.QPHY] Physics [physics]/Quantum Physics [quant-ph], density functional theory, maximally localized Wannier functions, Mathematical Physics, Physics, Wannier function, Basis (linear algebra), 010102 general mathematics, crystal with a defect, Mathematical Physics (math-ph), [PHYS.MPHY] Physics [physics]/Mathematical Physics [math-ph], Condensed Matter Physics, Condensed Matter - Other Condensed Matter, 31.10.+z, [PHYS.COND.CM-GEN]Physics [physics]/Condensed Matter [cond-mat]/Other [cond-mat.other], Embedding, Density functional theory, Non-perturbative, Other Condensed Matter (cond-mat.other)

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::23294e88d98d21405255a4e0572348c8
http://arxiv.org/abs/0706.0794

المؤلفون: Nuñez, Matias, Freitas, Daniele C., Gay, Frédérique, Marcus, Jacques, Strobel, Pierre, Aligia, Armando Ángel, Núñez Regueiro, Manuel

مصطلحات موضوعية: Orbital Kondo effect, 1T-CrSe2, Many-body calculations, Maximally localized Wannier functions, https://purl.org/becyt/ford/1.3, https://purl.org/becyt/ford/1

وصف الملف: application/pdf

Relation: info:eu-repo/semantics/altIdentifier/url/http://journals.aps.org/prb/abstract/10.1103/PhysRevB.88.245129; http://hdl.handle.net/11336/180693; Nuñez, Matias; Freitas, Daniele C.; Gay, Frédérique; Marcus, Jacques; Strobel, Pierre; et al.; Orbital Kondo effect in V-doped 1T-CrSe2; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 88; 24; 12-2013; 1-11; CONICET Digital; CONICET

الاتاحة: http://hdl.handle.net/11336/180693

المؤلفون: Aligia, Armando Ángel, Helman, Christian

مصطلحات موضوعية: orbital order, spin order, orbital dimets, maximally localized Wannier functions, https://purl.org/becyt/ford/1.3, https://purl.org/becyt/ford/1

وصف الملف: application/pdf

Relation: http://hdl.handle.net/11336/123258; Aligia, Armando Ángel; Helman, Christian; Spin and orbital ordering in bilayer Sr3Cr2 O7; American Physical Society; Physical Review B; 99; 19; 5-2019; 1-8; CONICET Digital; CONICET

الاتاحة: http://hdl.handle.net/11336/123258

المؤلفون: Fuhr, Javier Daniel, Roura Bas, Pablo Gines, Aligia, Armando Ángel

مصطلحات موضوعية: Stanene, Maximally localized Wannier functions, Topological, Phase transition, https://purl.org/becyt/ford/1.3, https://purl.org/becyt/ford/1

وصف الملف: application/pdf

Relation: http://hdl.handle.net/11336/150178; Fuhr, Javier Daniel; Roura Bas, Pablo Gines; Aligia, Armando Ángel; Maximally localized Wannier functions for describing a topological phase transition in stanene; American Physical Society; Physical Review B; 103; 3; 1-2021; 1-7; CONICET Digital; CONICET

الاتاحة: http://hdl.handle.net/11336/150178