المؤلفون: Niemeyer, Niklas, Eschenbach, Patrick, Bensberg, Moritz, id_orcid:0 000-0002-3479-4772, Tölle, Johannes, Hellmann, Lars, Lampe, Lukas, Massolle, Anja, Rikus, Anton, Schnieders, David, Unsleber, Jan Patrick, id_orcid:0 000-0003-3465-5788, Neugebauer, Johannes

المصدر: Wiley Interdisciplinary Reviews. Computational Molecular Science, 13 (3)

مصطلحات موضوعية: density-based embedding, frozen density embedding, subsystem density functional theory, QM/QM hybrid methods, wavefunction/DFT embedding

وصف الملف: application/application/pdf

Relation: info:eu-repo/semantics/altIdentifier/wos/000893389700001; http://hdl.handle.net/20.500.11850/589554

الاتاحة: https://hdl.handle.net/20.500.11850/589554
https://doi.org/10.3929/ethz-b-000589554

المؤلفون: Xuecheng Shao, Michele Pavanello

مصطلحات موضوعية: adaptive sDFT, Density Embedding, Subsystem Density Functional Theory, eDFTpy

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::f8fd0b1c71520b1fb8c1838d128101b2

المؤلفون: Michele Pavanello, Xuecheng Shao, Davide Ceresoli, Wenhui Mi, Alessandro Genova

المصدر: Computer physics communications 269 (2021). doi:10.1016/j.cpc.2021.108122
info:cnr-pdr/source/autori:Mi, Wenhui; Shao, Xuecheng; Genova, Alessandro; Ceresoli, Davide; Pavanello, Michele/titolo:eQE 2.0: Subsystem DFT beyond GGA functionals/doi:10.1016%2Fj.cpc.2021.108122/rivista:Computer physics communications/anno:2021/pagina_da:/pagina_a:/intervallo_pagine:/volume:269

مصطلحات موضوعية: Parallel computing, Electronic structure, Fortran, General Physics and Astronomy, FOS: Physical sciences, Density-functional theory, Physics - Chemical Physics, Linear scale, Statistical physics, Physics - Atomic and Molecular Clusters, computer.programming_language, Physics, Chemical Physics (physics.chem-ph), Condensed Matter - Materials Science, Quantum Physics, Subsystem density functional theory, Materials Science (cond-mat.mtrl-sci), Computational Physics (physics.comp-ph), Range (mathematics), Quantum ESPRESSO, Hardware and Architecture, Test set, Embedding, Density functional theory, Atomic and Molecular Clusters (physics.atm-clus), Quantum Physics (quant-ph), computer, Physics - Computational Physics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bfc2d270c9f71e135e63d25ed2320d2f
http://arxiv.org/abs/2103.07556

المؤلفون: Anja Massolle (10304573), Johannes Neugebauer (1284294)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Neuroscience, Physiology, Evolutionary Biology, Computational Biology, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, sDFT subsystem orbitals, Subsystem Density-Functional Theory, single-particle kinetic-energy expr., sDFT yields, approach computationally, exchange couplings, supersystem orbitals, basis-set dependence, Pragmatic Improvement, Subsystem Orbitals, orthogonalized sDFT, density-dependent nonadditive kinet., energy nonselfconsistently, broken-symmetry-like states, Faraday Discuss, Magnetic Exchange Couplings, exchange-coupling constants

Relation: https://figshare.com/articles/dataset/Pragmatic_Improvement_of_Magnetic_Exchange_Couplings_from_Subsystem_Density-Functional_Theory_through_Orthogonalization_of_Subsystem_Orbitals/14216699

الاتاحة: https://doi.org/10.1021/acs.jpcc.0c10303.s002