المؤلفون: An, Dong, Lin, Lin, Xu, Ze

المصدر: Research in the Mathematical Sciences. 8(3)

مصطلحات موضوعية: Engineering, Electrical Engineering, Density functional perturbation theory, Phonon calculations, Vibration properties, Adaptive compression, Split representation, Polarizability operator, Sternheimer equation, Dyson equation

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/10h1c9gr

المؤلفون: Dong-Kyun Seo

المصدر: Molecules ; Volume 29 ; Issue 21 ; Pages: 5190

مصطلحات موضوعية: spinors, noncollinear magnetism, RKKY interactions, magnetic force theorem, Lichtenstein formula, Brillouin–Wigner perturbation method, Green’s function, magnetic exchange interactions, linear response theory, density functional perturbation theory

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Physical Chemistry; https://dx.doi.org/10.3390/molecules29215190

الاتاحة: https://doi.org/10.3390/molecules29215190

المؤلفون: Koji Shimizu, Ryuji Otsuka, Masahiro Hara, Emi Minamitani, Satoshi Watanabe

المصدر: Science and Technology of Advanced Materials: Methods, Vol 3, Iss 1 (2023)

مصطلحات موضوعية: born effective charge, neural network, density functional perturbation theory, neural network potential, density functional theory, Materials of engineering and construction. Mechanics of materials, TA401-492

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2766-0400

URL الوصول: https://doaj.org/article/e159657ff1ae411ca7a53718ac8eb95f

المؤلفون: Il-Gok Hong, Jong-Ho Kim, Ho-Yong Shin, Chan-Yeup Chung, Un-Gyu Paik, Jong-in Im

المصدر: Journal of Asian Ceramic Societies, Vol 10, Iss 2, Pp 514-519 (2022)

مصطلحات موضوعية: First-principles calculation, density functional perturbation theory, PZT, piezoelectric charge constant, rhombohedral, Clay industries. Ceramics. Glass, TP785-869

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2187-0764

URL الوصول: https://doaj.org/article/0f84a37599cd4d70a03af1a9353d527a

المؤلفون: Lee, Hyungjun, Poncé, Samuel, Bushick, Kyle, Hajinazar, Samad, Lafuente-Bartolome, Jon, Leveillee, Joshua, Lian, Chao, Lihm, Jae-Mo, Macheda, Francesco, Mori, Hitoshi, Paudyal, Hari, Sio, Weng Hong, Tiwari, Sabyasachi, Zacharias, Marios, Zhang, Xiao, Bonini, Nicola, Kioupakis, Emmanouil, Margine, Elena R., Giustino, Feliciano

المساهمون: University of Texas at Austin Austin, Université Catholique de Louvain = Catholic University of Louvain (UCL), University of Michigan Ann Arbor, University of Michigan System, Binghamton University SUNY, State University of New York (SUNY), University at Buffalo SUNY (SUNY Buffalo), Seoul National University Seoul (SNU), Istituto Italiano di Tecnologia (IIT), King‘s College London, University of Macau (UMac), Institut des Fonctions Optiques pour les Technologies de l'informatiON (FOTON), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-École Nationale Supérieure des Sciences Appliquées et de Technologie (ENSSAT)-Centre National de la Recherche Scientifique (CNRS), Consortium des Équipements de Calcul Intensif, (2.5020.11), Department of Energy Computational Science, (DE-SC0020347), Extreme Science and Engineering Discovery Environment, Fond National de la Recherche Scientifique of Belgium, NSF DMREF, (2119555), Texas Advanced Computing Center, (2020225411, ACI-1548562, TG-DMR180071), XSEDE, National Science Foundation, NSF, (2139536), U.S. Department of Energy, USDOE, Division of Materials Research, DMR, (2035518, 2103991), Office of Advanced Cyberinfrastructure, OAC, Office of Science, SC, Basic Energy Sciences, BES, (DE-SC0020129), Advanced Scientific Computing Research, ASCR, Horizon 2020 Framework Programme, H2020, (881603-Graphene Core3), National Energy Research Scientific Computing Center, NERSC, (DE-AC02-05CH11231, DE-AC02-06CH11357), Waalse Gewest, European Project: 881603,H2020,H2020-SGA-FET-GRAPHENE-2019, GrapheneCore3(2020)

المصدر: ISSN: 2057-3960 ; npj Computational Materials ; https://hal.science/hal-04228358 ; npj Computational Materials, 2023, 9 (1), pp.156. ⟨10.1038/s41524-023-01107-3⟩.

مصطلحات موضوعية: Boltzmann equation, Carrier mobility, Carrier transport, Chemical industry, Density functional theory, Open systems, Perturbation techniques, Phonons, Quantum chemistry, Ab initio calculations, Density-functional perturbation theory, Electron phonon, Electron phonon couplings, First principles, Localised, Open-source softwares, Phonon assisted, Phonon physics, Wannier functions, Open source software, [SPI]Engineering Sciences [physics]

Relation: info:eu-repo/grantAgreement//881603/EU/Graphene Flagship Core Project 3/ GrapheneCore3; hal-04228358; https://hal.science/hal-04228358; https://hal.science/hal-04228358/document; https://hal.science/hal-04228358/file/s41524-023-01107-3.pdf

الاتاحة: https://hal.science/hal-04228358
https://hal.science/hal-04228358/document
https://hal.science/hal-04228358/file/s41524-023-01107-3.pdf
https://doi.org/10.1038/s41524-023-01107-3

المؤلفون: Protik, Nakib H., Li, Chunchua, Pruneda, Miguel, Broido, David, Ordejon, Pablo

مصطلحات موضوعية: Ab initio, Boltzmann's transport equations, Density functionals, Density-functional perturbation theory, Electron phonon, Electronic transport, First principles, Non equilibrium, Phonon drag, Standard codes

وصف الملف: application/pdf

Relation: European Commission 814487; Agencia Estatal de Investigación PGC2018-096955-B-C43; Ministerio de Economía y Competitividad SEV-2017-0706; npj Computational Materials; Vol. 8 (2022), art. 28; https://ddd.uab.cat/record/266338; urn:10.1038/s41524-022-00710-0; urn:oai:ddd.uab.cat:266338; urn:scopus_id:85124677959; urn:articleid:20573960v8p28; urn:icn2uab:6545211

الاتاحة: https://ddd.uab.cat/record/266338

المؤلفون: S Norouzi, N Shahtahmassebi, M Behdani, M Rezaee Roknabadi

المصدر: Iranian Journal of Physics Research, Vol 19, Iss 1, Pp 89-100 (2019)

مصطلحات موضوعية: piezoelectricity, two-dimensional materials, binary compounds III-V, density functional perturbation theory, Physics, QC1-999

وصف الملف: electronic resource

Relation: http://ijpr.iut.ac.ir/browse.php?a_code=A-10-2888-1&slc_lang=en&sid=1; https://doaj.org/toc/1682-6957; https://doaj.org/toc/2345-3664

URL الوصول: https://doaj.org/article/da9d326dd7dd4c6eac6ead47b63274cc

المؤلفون: O. E. Osafile, O. N. Nenuwe

المصدر: Journal of Nigerian Society of Physical Sciences, Vol 3, Iss 2 (2021)

مصطلحات موضوعية: Density functional theory, Density functional perturbation theory, Half-Heusler semiconductor, Lattice dynamics, Thermodynamic properties, Phonon dispersions, Physics, QC1-999

وصف الملف: electronic resource

Relation: https://journal.nsps.org.ng/index.php/jnsps/article/view/174; https://doaj.org/toc/2714-2817; https://doaj.org/toc/2714-4704

URL الوصول: https://doaj.org/article/d11b0e6434624d17b939ae94e540f8e8

المؤلفون: Okikiola Olaniyan, Lyudmila V. Moskaleva

المصدر: C; Volume 7; Issue 1; Pages: 5

مصطلحات موضوعية: density functional perturbation theory (DFPT), linear thermal expansion coefficient, bulk modulus, hybrid material, graphene, hexagonal boron nitride (h-BN), specific heat capacity at constant pressure

وصف الملف: application/pdf

Relation: https://dx.doi.org/10.3390/c7010005

الاتاحة: https://doi.org/10.3390/c7010005

المؤلفون: Chin-Hsuan Chen, Angus Huang, C C Tsuei, Horng-Tay Jeng

المصدر: New Journal of Physics, Vol 23, Iss 9, p 093007 (2021)

مصطلحات موضوعية: superconductivity, sodium hydride, clathrate structure, pressure, electron–phonon coupling, density functional perturbation theory, Science, Physics, QC1-999

Relation: https://doi.org/10.1088/1367-2630/ac1df3; https://doaj.org/toc/1367-2630; https://doaj.org/article/e283292f0c6c4d099a7ef979bbb6ec36

الاتاحة: https://doi.org/10.1088/1367-2630/ac1df3
https://doaj.org/article/e283292f0c6c4d099a7ef979bbb6ec36

المؤلفون: Stewart F. Parker, Emilie J. Revill-Hivet, Daniel W. Nye, Matthias J. Gutmann

المصدر: Royal Society Open Science, Vol 7, Iss 7 (2020)

مصطلحات موضوعية: methanesulfonate, inelastic neutron scattering spectroscopy, infrared spectroscopy, raman spectroscopy, density functional perturbation theory, Science

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2054-5703

URL الوصول: https://doaj.org/article/cf560ef176e6406187e8fdd6a0cf4801

المؤلفون: Oganov, Artem R., Ono, Shigeaki, Stevenson, David J.

المصدر: Proceedings of the National Academy of Sciences of the United States of America, 2005 Aug 01. 102(31), 10828-10831.

URL الوصول: https://www.jstor.org/stable/3376175

المؤلفون: Aziz, Yusuf

المصدر: Aziz , Y 2023 , ' Dielectric and Spin Susceptibilities using Density Functional Theory ' , Ph.D. , Royal Holloway, University of London .

مصطلحات موضوعية: Physics, density functional theory (DFT), density functional perturbation theory (DFPT), Linear Response, Sternheimer, first principles, ab initio, Dielectric, Spin, CASTEP, condensed matter, simulation, BiCGSTAB, Computational modelling, PLANE-WAVE METHOD, PERTURBATION-THEORY

وصف الملف: application/pdf

Relation: https://rhul.elsevierpure.com/en/publications/9697ecb7-b291-4416-ae54-40aa16158b0e

الاتاحة: https://rhul.elsevierpure.com/en/publications/9697ecb7-b291-4416-ae54-40aa16158b0e
https://pure.royalholloway.ac.uk/ws/files/56172326/2023_Aziz_YA_PhD.pdf

المؤلفون: Romero, Aldo, Allan, Douglas, Amadon, Bernard, Antonius, Gabriel, Applencourt, Thomas, Baguet, Lucas, Bieder, Jordan, Bottin, François, Bouchet, Johann, Bousquet, Eric, Bruneval, Fabien, Brunin, Guillaume, Caliste, Damien, Côté, Michel, Denier, Jules, Dreyer, Cyrus, Ghosez, Philippe, Giantomassi, Matteo, Gillet, Yannick, Gingras, Olivier, Hamann, Donald R., Hautier, Geoffroy, Jollet, François, Jomard, Gérald, Martin, Alexander, Miranda, Henrique P. C., Naccarato, Francesco, Petretto, Guido, Pike, N. A., Planes, Valentin, Prokhorenko, Sergei, Rangel, Tonatiuh, Ricci, Fabio, Rignanese, Gian-Marco, Royo Valls, Miquel, Stengel, Massimiliano, Torrent, Marc, Van Setten, Michiel J., Van Troeye, Benoit, Verstraete, Matthieu J., Wiktor, Julia, Zwanziger, J. W., Gonze, Xavier

مصطلحات موضوعية: Density functional perturbation theory, Dynamical mean-field theory, Electric field gradients, Magnetic field perturbations, Many body perturbation theory, Projector augmented waves, Strongly correlated materials, Van Der Waals interactions

وصف الملف: application/pdf

Relation: Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1506; Ministerio de Economía y Competitividad SEV-2015-0496; Ministerio de Economía y Competitividad MAT2016-77100-C2-2-P; European Commission 724529; Journal of chemical physics; Vol. 152, Issue 12 (March 2020), art. 124102; https://ddd.uab.cat/record/230713; urn:10.1063/1.5144261; urn:oai:ddd.uab.cat:230713; urn:scopus_id:85082863588; urn:articleid:10897690v152n12p124102; urn:icn2uab:6448383

الاتاحة: https://ddd.uab.cat/record/230713

المؤلفون: Sanjay Gopalan, Gautam Gaddemane, Maarten L. Van de Put, Massimo V. Fischetti

المصدر: Materials; Volume 12; Issue 24; Pages: 4210

مصطلحات موضوعية: InSe, phonon scattering, intrinsic transport, DFT, Density Functional Perturbation Theory, mobility, Monte Carlo

وصف الملف: application/pdf

Relation: Electronic Materials; https://dx.doi.org/10.3390/ma12244210

الاتاحة: https://doi.org/10.3390/ma12244210

المؤلفون: Abualnaja, F, Hildebrand, M, Harrison, NM

المساهمون: Engineering & Physical Science Research Council (EPSRC)

المصدر: 5 ; 1

مصطلحات موضوعية: Science & Technology, Technology, Materials Science, Multidisciplinary, Density Functional Perturbation Theory, Graphene, Isotropic ripples, Elasticity, Molecular self-assembly, ELECTRONIC-PROPERTIES, CARBON NANOTUBES, ADSORPTION, CURVATURE, STRAIN, FUNCTIONALIZATION, CYCLOADDITION, REACTIVITY, Materials, 0204 Condensed Matter Physics, 0205 Optical Physics, 0912 Materials Engineering

Relation: Computational Materials Science; http://hdl.handle.net/10044/1/75792; EP/P023118/1

الاتاحة: http://hdl.handle.net/10044/1/75792
https://doi.org/10.1016/j.commatsci.2019.109422

المؤلفون: Brousseau-Couture, Véronique

Thesis Advisors: Côté, Michel

مصطلحات موضوعية: Interaction électron-phonon, Renormalisation du point zéro, Dilatation thermique, Dilatation du point zéro, Théorie de la fonctionnelle de la densité perturbative, Modèle de Fröhlich, Effets non adiabatiques, Couplage spin-orbite, Isolants topologiques, Transitions de phase topologiques, Electron-phonon interaction, Zero-point renormalization, Thermal expansion, Zero-point lattice expansion, Density functional perturbation theory, Fröhlich model, Non-adiabatic effects, Spin-orbit coupling, Topological insulators, Topological phase transitions, Condensed matter physics / Physique de la matière condensée (UMI : 0611)

وصف الملف: application/pdf

الاتاحة: http://hdl.handle.net/1866/27817
https://orcid.org/0000-0002-6819-7933

المؤلفون: Claire, N., Escarguel, A., Rebont, C., Doveil, F.

المساهمون: Physique des interactions ioniques et moléculaires (PIIM), Aix Marseille Université (AMU)-Centre National de la Recherche Scientifique (CNRS)

المصدر: ISSN: 1070-664X.

مصطلحات موضوعية: Electronic configuration, Musical instruments, Laser induced fluorescence, Density functional perturbation theory, Plasma devices, Cyclotron resonance, Physical quantities, Chemical elements, Plasma sheaths, Galactic properties, [PHYS.PHYS.PHYS-PLASM-PH]Physics [physics]/Physics [physics]/Plasma Physics [physics.plasm-ph]

Relation: hal-02103315; https://amu.hal.science/hal-02103315; https://amu.hal.science/hal-02103315/document; https://amu.hal.science/hal-02103315/file/Claire2018_HAL.pdf

الاتاحة: https://amu.hal.science/hal-02103315
https://amu.hal.science/hal-02103315/document
https://amu.hal.science/hal-02103315/file/Claire2018_HAL.pdf
https://doi.org/10.1063/1.5019448

المؤلفون: Honghui Shang, Nathaniel Raimbault, Patrick Rinke, Matthias Scheffler, Mariana Rossi, Christian Carbogno

المصدر: New Journal of Physics, Vol 20, Iss 7, p 073040 (2018)

مصطلحات موضوعية: coupled perturbed self-consistent field method, density-functional perturbation theory, atom-centered basis functions, homogeneous electric fields, Raman spectra, paracetamol, Science, Physics, QC1-999

Relation: https://doi.org/10.1088/1367-2630/aace6d; https://doaj.org/toc/1367-2630; https://doaj.org/article/7e42373652514a94b26d9a9dd4691f9b

الاتاحة: https://doi.org/10.1088/1367-2630/aace6d
https://doaj.org/article/7e42373652514a94b26d9a9dd4691f9b

المؤلفون: Tutchton, Roxanne M.

المساهمون: Wu, Zhigang, Lusk, Mark T., Yang, Yongan, Collins, Reuben T., Singh, Meenakshi, Wood, David M.

مصطلحات موضوعية: density functional perturbation theory, superconductivity, crystal structure, zero point renormalization, electron-phonon coupling

وصف الملف: born digital; doctoral dissertations; application/pdf

Relation: 2017 - Mines Theses & Dissertations; Tutchton_mines_0052E_11395.pdf; T 8400; https://hdl.handle.net/11124/172013

الاتاحة: https://hdl.handle.net/11124/172013