المؤلفون: Baumeier, Björn, Çaylak, Onur, Mercuri, Carlo, Peletier, Mark, Prokert, Georg, Scharpach, Wouter

المصدر: Baumeier , B , Çaylak , O , Mercuri , C , Peletier , M , Prokert , G & Scharpach , W 2025 , ' Local existence and uniqueness of solutions to the time-dependent Kohn–Sham equations coupled with classical nuclear dynamics ' , Journal of Mathematical Analysis and Applications , vol. 541 , no. 2 , 128688 . https://doi.org/10.1016/j.jmaa.2024.128688

مصطلحات موضوعية: Local density approximation, Mixed quantum-classical dynamics, Nonlinear evolution equations, Semigroup theory, Time-dependent Kohn–Sham equations, Time-dependent nonlinear Schrödinger equations

وصف الملف: application/pdf

الاتاحة: https://research.tue.nl/en/publications/13adbfd2-8ce3-42f0-9b62-338d69ea2170
https://doi.org/10.1016/j.jmaa.2024.128688
https://pure.tue.nl/ws/files/336886528/1-s2.0-S0022247X24006103-main.pdf
http://www.scopus.com/inward/record.url?scp=85199268134&partnerID=8YFLogxK

المؤلفون: Jiao, Shizhe, Zhang, Zhenlin, Wu, Kai, Wan, Lingyun, Ma, Huanhuan, Li, Jielan, Chen, Sheng, Qin, Xinming, Liu, Jie, Ding, Zijing, Yang, Jinlong, Li, Yingzhou, Hu, Wei, Lin, Lin, Yang, Chao

مصطلحات موضوعية: Information and Computing Sciences, Applied Computing, Kohn -Sham solver, MATLAB, Plane -wave basis set, Density functional theory, Numerical algorithms, Mathematical Sciences, Physical Sciences, Nuclear & Particles Physics, Information and computing sciences, Mathematical sciences, Physical sciences

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/1sw682g6
https://escholarship.org/content/qt1sw682g6/qt1sw682g6.pdf

المؤلفون: Yu, Hsuan Ming, Banerjee, Amartya S

مصطلحات موضوعية: Engineering, Kohn-Sham density functional theory, Helical symmetry, Cyclic symmetry, Nanotube, Torsional deformations, Strain engineering, Mathematical Sciences, Physical Sciences, Applied Mathematics, Mathematical sciences, Physical sciences

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/1xc3297z

المؤلفون: Banerjee, Amartya S

مصطلحات موضوعية: Engineering, Mathematical Sciences, Physical Sciences, Kohn-Sham density functional theory, Helical symmetry, Phosphorene, Nanotube, Torsional deformations, Mechanical Engineering & Transports, Mathematical sciences, Physical sciences

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/8v8635f8

المؤلفون: Tom Kirchner

المصدر: Atoms, Vol 12, Iss 6, p 31 (2024)

مصطلحات موضوعية: time-dependent density functional theory, ion–atom collisions, semiclassical approximation, time-dependent Kohn–Sham scheme, independent electron model, correlation integral, Nuclear and particle physics. Atomic energy. Radioactivity, QC770-798

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2218-2004/12/6/31; https://doaj.org/toc/2218-2004

URL الوصول: https://doaj.org/article/689bd887c3824aa4bb93721d354e8f09

المؤلفون: Franzke, Yannick J., Holzer, Christof

المصدر: The Journal of Chemical Physics, 160 (18), Art.-Nr.: 184101 ; ISSN: 0021-9606, 1520-9032, 1089-7690

مصطلحات موضوعية: Density functional theory, Spin-orbit interactions, Kohn-Sham equation, Generalized gradient approximations, Crystal structure, Density-matrix, ddc:530, Physics, info:eu-repo/classification/ddc/530

وصف الملف: application/pdf

Relation: info:eu-repo/semantics/altIdentifier/wos/001215873800008; info:eu-repo/semantics/altIdentifier/issn/0021-9606; info:eu-repo/semantics/altIdentifier/issn/1520-9032; info:eu-repo/semantics/altIdentifier/issn/1089-7690; https://publikationen.bibliothek.kit.edu/1000171078; https://publikationen.bibliothek.kit.edu/1000171078/152959213; https://doi.org/10.5445/IR/1000171078

الاتاحة: https://publikationen.bibliothek.kit.edu/1000171078
https://publikationen.bibliothek.kit.edu/1000171078/152959213
https://doi.org/10.5445/IR/1000171078

المؤلفون: Mortensen, Jens Jørgen, Larsen, Ask Hjorth, Kuisma, Mikael, Ivanov, Aleksei V., Taghizadeh, Alireza, Peterson, Andrew, Haldar, Anubhab, Dohn, Asmus Ougaard, Schäfer, Christian, Jónsson, Elvar Örn, Hermes, Eric D., Nilsson, Fredrik Andreas, Kastlunger, Georg, Levi, Gianluca, Jónsson, Hannes, Häkkinen, Hannu, Fojt, Jakub, Kangsabanik, Jiban, Sødequist, Joachim, Lehtomäki, Jouko, Heske, Julian, Enkovaara, Jussi, Winther, Kirsten Trøstrup, Dulak, Marcin, Melander, Marko M., Ovesen, Martin, Louhivuori, Martti, Walter, Michael, Gjerding, Morten, Lopez-Acevedo, Olga, Erhart, Paul, Warmbier, Robert, Würdemann, Rolf, Kaappa, Sami, Latini, Simone, Boland, Tara Maria, Bligaard, Thomas, Skovhus, Thorbjørn, Susi, Toma, Maxson, Tristan, Rossi, Tuomas, Chen, Xi, Schmerwitz, Yorick Leonard A., Schiøtz, Jakob, Olsen, Thomas, Jacobsen, Karsten Wedel, Thygesen, Kristian Sommer

مصطلحات موضوعية: density functional theory, electronic structure methods, electronic band structure, projector augmented wave method, Kohn-Sham equation, programming languages, optical properties, Bethe-Salpeter equation, sähkökemia, optiset ominaisuudet, magnetismi, avoin lähdekoodi, nanohiukkaset, Python, laskennallinen kemia, tiheysfunktionaaliteoria, simulointi

وصف الملف: application/pdf; fulltext

Relation: Journal of Chemical Physics; 160; 338228; https://gitlab.com/jensj/gpaw-paper-2023; Research Council of Finland; Suomen Akatemia; Mortensen, J. J., Larsen, A. H., Kuisma, M., Ivanov, A. V., Taghizadeh, A., Peterson, A., Haldar, A., Dohn, A. O., Schäfer, C., Jónsson, E. Ö., Hermes, E. D., Nilsson, F. A., Kastlunger, G., Levi, G., Jónsson, H., Häkkinen, H., Fojt, J., Kangsabanik, J., Sødequist, J., . . . Thygesen, K. S. (2024). GPAW : An open Python package for electronic structure calculations. Journal of Chemical Physics , 160 (9), Article 092503. https://doi.org/10.1063/5.0182685; CONVID_207532283

الاتاحة: http://urn.fi/URN:NBN:fi:jyu-202403192485

المؤلفون: Kübler, Jürgen, author

الاتاحة: https://doi.org/10.1093/oso/9780192895639.001.0001

المؤلفون: Bordignon, Andrea, Cancès, Éric, Dusson, Geneviève, Kemlin, Gaspard, Lainez Reyes, Rafael Antonio, Stamm, Benjamin

المساهمون: Centre d'Enseignement et de Recherche en Mathématiques et Calcul Scientifique (CERMICS), École nationale des ponts et chaussées (ENPC), MATHematics for MatERIALS (MATHERIALS), École nationale des ponts et chaussées (ENPC)-École nationale des ponts et chaussées (ENPC)-Inria de Paris, Institut National de Recherche en Informatique et en Automatique (Inria)-Institut National de Recherche en Informatique et en Automatique (Inria), Laboratoire de Mathématiques de Besançon (UMR 6623) (LMB), Centre National de la Recherche Scientifique (CNRS)-Université de Franche-Comté (UFC), Université Bourgogne Franche-Comté COMUE (UBFC)-Université Bourgogne Franche-Comté COMUE (UBFC), Laboratoire Amiénois de Mathématique Fondamentale et Appliquée - UMR CNRS 7352 UPJV (LAMFA), Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS), Institut für Angewandte Analysis und Numerische Simulation Stuttgart (IANS), Universität Stuttgart Stuttgart, This publication is part of a project that has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation Programme – Grant Agreement EMC2 No. 810367. GD was supported by the French ‘Investissements d’Avenir’ program, project Agence Nationale de la Recherche (ISITE-BFC) (contract ANR-15-IDEX-0003). GD was also supported by the Ecole des Ponts-ParisTech and region Bourgogne Franche-Comté. RL and BS acknowledge support from the Deutsche Forschungsgemeinschaft (DFG, German Research Foun-dation) under project 516782692. We thank the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) for supporting this work by funding - EXC2075 – 390740016 under Germany’s Excellence Strategy, ANR-15-IDEX-0003,BFC,ISITE " BFC(2015), European Project: 810367,EMC2(2019)

المصدر: https://hal.science/hal-04699502 ; 2024.

مصطلحات موضوعية: A posteriori Error Analysis, Eigenvalue problem, Kohn-Sham models, [MATH.MATH-NA]Mathematics [math]/Numerical Analysis [math.NA]

Relation: info:eu-repo/semantics/altIdentifier/arxiv/2409.11769; info:eu-repo/grantAgreement//810367/EU/Extreme-Scale Mathematically-based Computational Chemistry/EMC2; ARXIV: 2409.11769

الاتاحة: https://hal.science/hal-04699502
https://hal.science/hal-04699502v1/document
https://hal.science/hal-04699502v1/file/main.pdf

المؤلفون: Agung Danu Wijaya, Dedy Farhamsa, Darmawati Darwis

المصدر: SoftwareX, Vol 23, Iss , Pp 101445- (2023)

مصطلحات موضوعية: Kohn–Sham Density Functional Theory, Band structure, Total energy, JAVA, Computer software, QA76.75-76.765

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2352711023001413; https://doaj.org/toc/2352-7110

URL الوصول: https://doaj.org/article/3c56271cf80d4cd386d69ad0e9a1d4a2

المؤلفون: Perdew, John, Yang, Weitao, Yang, Zenghui, Gross, Eberhard, Scheffler, Matthias, Scuseria, Gustavo, Henderson, Thomas, Zhang, Igor, Ruzsinszky, Adrienn, Peng, Haowei, Sun, Jianwei, Trushin, Egor, Görling, Andreas, Burke, Kieron

المصدر: Proceedings of the National Academy of Sciences of USA. 114(11)

مصطلحات موضوعية: Kohn–Sham theory, band gaps, density-functional theory, generalized Kohn–Sham theory, solids

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/99j4t63d

المساهمون: Görling, Andreas [Friedrich-Alexander Univ. Erlangen-Nürnberg (Germany). Dept. of Chemistry and Pharmacy]

المصدر: Proceedings of the National Academy of Sciences of the United States of America; 114; 11; Other Information: CCDM partners with Temple University (lead); Brookhaven National Laboratory; Drexel University; Duke University; North Carolina State University; Northeastern University; Princeton University; Rice University; University of Pennsylvania

وصف الملف: Medium: ED; Size: p. 2801-2806

URL الوصول: http://www.osti.gov/scitech/servlets/purl/1388554

المؤلفون: Boqin Zhang, Xin Jing, Shashikant Kumar, Phanish Suryanarayana

المصدر: SoftwareX, Vol 21, Iss , Pp 101295- (2023)

مصطلحات موضوعية: Kohn–Sham Density Functional Theory, Electronic structure, Relativistic effects, Dispersion interactions, Meta-GGA functionals, Hybrid functionals, Computer software, QA76.75-76.765

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2352711022002138; https://doaj.org/toc/2352-7110

URL الوصول: https://doaj.org/article/17ceec2452654b85b0b65e46ba7b6e89

المؤلفون: Singh, Aditi, Kumar, Vignesh Balaji, Grabowski, Ireneusz, Śmiga, Szymon

مصطلحات موضوعية: Optimised Effective Potential Method, Singular Value Decomposition, Regularization, Kohn-Sham Density Functional Theory, OEP, Finite basis Set Implementation, OEPx, OEP-GL2

Relation: Advances in Quantum Chemistry;vol. 87; Musiał Monika, Grabowski Ireneusz (red.): Polish Quantum Chemistry from Kołos to Now, 2023, pp. 297-317; https://doi.org/10.1016/bs.aiq.2023.01.003; http://repozytorium.umk.pl/handle/item/6917

الاتاحة: http://repozytorium.umk.pl/handle/item/6917
https://doi.org/10.1016/bs.aiq.2023.01.003

المؤلفون: Rana Biswas, Yunhua Chen, Javier Vela, Aaron J. Rossini

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Cell Biology, Ecology, Inorganic Chemistry, Hematology, Environmental Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, varying bonding environments, density functional theory, carboxylic acid ligands, se chemical shifts, relativistic dft calculations, propose detailed models, kohn – sham, 77 , 3 , 2 , 113 , 11 , state nmr spectra, previously measured solid, coordinated surface sites, se scalar coupling, cd –< sup, se sites, nmr spectra, j <, surface models

Relation: https://figshare.com/articles/journal_contribution/Relativistic_DFT_Calculations_of_Cadmium_and_Selenium_Solid-State_NMR_Spectra_of_CdSe_Nanocrystal_Surfaces/24512163

الاتاحة: https://doi.org/10.1021/acsomega.3c07680.s001
https://figshare.com/articles/journal_contribution/Relativistic_DFT_Calculations_of_Cadmium_and_Selenium_Solid-State_NMR_Spectra_of_CdSe_Nanocrystal_Surfaces/24512163

المؤلفون: Kristyan, Sandor

المساهمون: Research Centre for Natural Sciences, Eötvös Loránd Research Network (ELKH).

المصدر: European Journal of Chemistry; Vol 14, No 4 (2023): December 2023; 486-493 ; 2153-2257 ; 2153-2249

مصطلحات موضوعية: Quantum Chem, R12 theory, Kohn-Sham formalism, Two-dimensional Boys function, Newton’s universal law of gravity, Higher moment Coulomb energy operators, Becke-Lebedev-Voronoi numerical integration

وصف الملف: application/pdf

Relation: https://www.eurjchem.com/index.php/eurjchem/article/view/2480/pdf_2480; https://www.eurjchem.com/index.php/eurjchem/article/view/2480

الاتاحة: https://www.eurjchem.com/index.php/eurjchem/article/view/2480
https://doi.org/10.5155/eurjchem.14.4.486-493.2480

المؤلفون: Yang, Jun

المصدر: Dartmouth College Ph.D Dissertations

مصطلحات موضوعية: machine learning, interatomic potentials, graph neural networks, Kohn-Sham system, TDDFT, Hamiltonian neural networks, Atomic, Molecular and Optical Physics, Computational Chemistry, Quantum Physics

وصف الملف: application/pdf

Relation: https://digitalcommons.dartmouth.edu/dissertations/140; https://digitalcommons.dartmouth.edu/context/dissertations/article/1185/viewcontent/PhD_thesis_Jun_Yang_final.pdf

الاتاحة: https://digitalcommons.dartmouth.edu/dissertations/140
https://digitalcommons.dartmouth.edu/context/dissertations/article/1185/viewcontent/PhD_thesis_Jun_Yang_final.pdf

المؤلفون: Jun Yang, James Whitfield

المصدر: Machine Learning: Science and Technology, Vol 4, Iss 3, p 035022 (2023)

مصطلحات موضوعية: Hamiltonian neural networks, TDDFT, time-dependent Kohn–Sham system, potential inversion, machine learning, Computer engineering. Computer hardware, TK7885-7895, Electronic computers. Computer science, QA75.5-76.95

Relation: https://doi.org/10.1088/2632-2153/ace8f0; https://doaj.org/toc/2632-2153; https://doaj.org/article/2858a28890014c69990f0c305a1e7787

الاتاحة: https://doi.org/10.1088/2632-2153/ace8f0
https://doaj.org/article/2858a28890014c69990f0c305a1e7787

المؤلفون: Luis Rincón, Luis E Seijas, Rafael Almeida, F Javier Torres

المصدر: Journal of Physics Communications, Vol 7, Iss 6, p 061001 (2023)

مصطلحات موضوعية: kinetic energy functional, orbital-Free DFT, Kohn–Sham DFT, physical- informed neural network, Science, Physics, QC1-999

Relation: https://doi.org/10.1088/2399-6528/acd90e; https://doaj.org/toc/2399-6528; https://doaj.org/article/10db4f0f84254740a1c7d653b4cc56c6

الاتاحة: https://doi.org/10.1088/2399-6528/acd90e
https://doaj.org/article/10db4f0f84254740a1c7d653b4cc56c6

المؤلفون: Zavodinsky, Victor, Gorkusha, Olga

المصدر: Semiconductor Science and Information Devices; Vol. 5 , Iss. 1 (April 2023); 11-17 ; 2661-3212

مصطلحات موضوعية: Kohn-Sham method, Pseudopotentials, Si(100) surface, Sub-nano metal layers, Density of states, Two-dimensional silicides, Semiconducting properties

وصف الملف: application/pdf

Relation: https://journals.bilpubgroup.com/index.php/ssid/article/view/5982/5024; https://journals.bilpubgroup.com/index.php/ssid/article/view/5982

الاتاحة: https://journals.bilpubgroup.com/index.php/ssid/article/view/5982