Results 61 to 70 of about 297,991 (240)
Exact nonadditive kinetic potentials for embedded density functional theory [PDF]
, 2010 We describe an embedded density functional theory (DFT) protocol in which the nonadditive kinetic energy component of the embedding potential is treated exactly.
Ananth, Nandini +3 more
core +1 more source
Data in Brief, 2015 We present in this article a pseudopotential (PP) database for DFT calculations in the context of the SIESTA code [1–3]. Comprehensive optimized PPs in two formats (psf files and input files for ATM program) are provided for 20 chemical elements for LDA ...
Pablo Rivero +8 more
doaj +1 more source
Predicting electronic structures at any length scale with machine learning
npj Computational Materials, 2023 The properties of electrons in matter are of fundamental importance. They give rise to virtually all material properties and determine the physics at play in objects ranging from semiconductor devices to the interior of giant gas planets.
Lenz Fiedler +7 more
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Molecules, 2022 Density functional theory (DFT) is a widely used computational method for predicting the physical and chemical properties of metals and organometals. As the number of electrons and orbitals in an atom increases, DFT calculations for actinide complexes ...
Youngjin Kwon +2 more
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DFT Calculation for Adatom Adsorption on Graphene
, 2011 Graphene is well-known to be two-dimensional material made of carbon atoms. Graphene is the basic material to form nanotube, fullerene and graphite. Graphene is a substance that attracts attention not only as parts of the nanocarbons but also for its own interesting electronic and mechanic properties ( T. Ando, A. K. Geim et.al, K.S.
Kengo Nakada, Akira Ishii
openaire +4 more sources
Relativistic DFT calculation and their effect on the accuracy of results
Book of Proceedings, 2023 This study explores the significance of density functional theory (DFT) calculations with relativistic effects for two ethylenediaminetetraacetate (edta) type complexes: trans(O5)-[M(eddadp)]- (M = Rh3+, Co3+). Relativistic effects affect the electronic structure of a molecule and, thus, its chemical and spectroscopic properties. With the use of scalar
Radovanovic, Marko D. +5 more
openaire +3 more sources
Electrochemistry Communications, 2021 Density functional theory (DFT) calculations have been widely used to investigate insights for electrochemical materials, but its application in proton-conducting solid oxide fuel cells has just started a few years ago.
Zhiruo Tao, Xi Xu, Lei Bi
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Origin of layer dependence in band structures of two-dimensional materials
, 2017 We study the origin of layer dependence in band structures of two-dimensional materials. We find that the layer dependence, at the density functional theory (DFT) level, is a result of quantum confinement and the non-linearity of the exchange-correlation
Jain, Manish, Naik, Mit H.
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Theoretical and experimental investigation of magnetotransport in iron chalcogenides
Science and Technology of Advanced Materials, 2012 We explore the electronic, transport and thermoelectric properties of Fe1+ySexTe1−x compounds to clarify the mechanisms of superconductivity in Fe-based compounds.
Federico Caglieris, Fabio Ricci, Gianrico Lamura, Albert Martinelli, A Palenzona, Ilaria Pallecchi, Alberto Sala, Gianni Profeta and Marina Putti
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, 2018 Size-selected anionic silicon clusters, Sin- (n=14-20), have been investigated by photoelectron spectroscopy and density functional theory (DFT) calculations.
Chen, Maodu +10 more
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