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Numerical stability and efficiency of response property calculations in density functional theory
; ; ; ;
2022 & 2023
Submitted on 10 Oct 2022 (v1), last revised 16 Feb 2023 (this version, v2)
Online
DOI: 10.48550/arXiv.2210.04512
URL: https://publications.rwth-aachen.de/record/942810/files/942810.pdf
Einrichtungen
- Lehr- und Forschungsgebiet Mathematik, insb. Computational Mathematics (115120)
- Fachgruppe Mathematik (110000)
Projekte
- SFDdM010 - A differentiable multi-fidelity surrogate framework for predicting both materials properties and their sensitivities (EXS-SF-SFDdM010) (EXS-SF-SFDdM010)
- ERS Seed Fund - Exploratory Research Space: Seed Fund (2) als Anschubfinanzierung zur Erforschung neuer interdisziplinärer Ideen (EXS-SF) (EXS-SF)
- EXS - Excellence Strategy (EXS) (EXS)
Inhaltliche Beschreibung (Schlagwörter)
FOS: Mathematics (Genormte SW) ; FOS: Physical sciences (Genormte SW) ; Materials Science (cond-mat.mtrl-sci) (Genormte SW) ; Numerical Analysis (math.NA) (Genormte SW)
Thematische Einordnung (Klassifikation)
DDC: 530
Restricted: 
PDF
External link: 
Fulltext by arXiv.org
Dokumenttyp
Preprint
Format
online
Sprache
English
Externe Identnummern
arXiv: arXiv:2210.04512
Interne Identnummern
RWTH-2023-01245
Datensatz-ID: 942810
Beteiligte Länder
France, Germany
Related:
Journal Article/Contribution to a book
Numerical stability and efficiency of response property calculations in density functional theory
Letters in mathematical physics 113(1), 21 (2023) [10.1007/s11005-023-01645-3] special issue: "Mathematical Physics and Numerical Simulation of Many-Particle Systems"
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