Results 141 to 150 of about 655,640 (396)
Prime Factor Cyclotomic Fourier Transforms with Reduced Complexity over Finite Fields [PDF]
arXiv, 2010 Discrete Fourier transforms~(DFTs) over finite fields have widespread applications in error correction coding. Hence, reducing the computational complexities of DFTs is of great significance, especially for long DFTs as increasingly longer error control codes are chosen for digital communication and storage systems.
arxiv
Advanced Functional Materials, EarlyView.The oxygen spillover from Ir to the oxide support with interfacial oxygen vacancies during OER is revealed. These interfacial oxygen vacancies as an oxygen transport zone not only regulate the in situ Ir catalytic structure toward boosted activity but also suppress Ir over‐oxidation via directional OH‐filling effects, thereby ensuring overall high ...
Yu Zhu +11 more
wiley +1 more source
WIREs Computational Molecular Science, 2018 In the past two decades, the combined density functional theory and multireference configuration interaction (DFT/MRCI) method has developed from a powerful approach for computing spectral properties of singlet and triplet excited states of large ...
C. Marian, Adrian Heil, M. Kleinschmidt
semanticscholar +1 more source
Advanced Functional Materials, EarlyView.Carboxyl‐functionalized graphene quantum dots (cGQDs) exhibit high singlet oxygen quantum yield due to strong spin–orbit coupling. cGQDs achieve minimum bactericidal concentration of only 0.4 µg mL−1 against S. aureus under low‐intensity illumination.
Muhammad Hassnain +10 more
wiley +1 more source
DFT-FE -- A massively parallel adaptive finite-element code for large-scale density functional theory calculations [PDF]
, 2019 We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching $\sim 100,000$ electrons) using Kohn-Sham density functional theory (DFT). DFT-FE is based on a local real-space variational formulation of the Kohn-Sham DFT energy functional that is discretized using a higher-order ...
arxiv +1 more source
The education of Walter Kohn and the creation of density functional theory [PDF]
, 2014 The theoretical solid-state physicist Walter Kohn was awarded one-half of the 1998 Nobel Prize in Chemistry for his mid-1960's creation of an approach to the many-particle problem in quantum mechanics called density functional theory (DFT).
Zangwill, Andrew
core
Advanced Functional Materials, EarlyView.Off‐centering of cations in pavonite‐structured Ag1.75InSb5.75Se11 (AISS) breaks crystal symmetry, inducing Rashba‐like band splitting and high band degeneracy, thus enhancing Seebeck coefficients. Soft bonds between off‐centered cations and Se atoms increase phonon scattering, achieving low lattice thermal conductivity (0.22 W m−1K−1 at 723 K). Doping
Chenghao Xie +7 more
wiley +1 more source
Combining density functional theories to correctly describe the energy, lattice structure and electronic density of functional oxide perovskites [PDF]
arXiv, 2020 Functional oxide perovskites are the pillar of cutting-edge technological applications. Density functional theory (DFT) simulations are the theoretical methods of choice to understand and design perovskite materials. However, tests on the reliability of DFT to describe fundamental properties of oxide perovskites are scarce and mostly ill-defined due to
arxiv
Advanced Functional Materials, EarlyView.A novel phthalocyanine (PC)‐based metal–organic framework (MOFs) is synthesized using ditopic PC linkers obtained through regioselective statistical condensation. The resulting MOF exhibits significant improvements in electronic absorption, thereby enhancing the material's performance in light harvesting and energy conversion.
Lukas S. Langer +12 more
wiley +1 more source
, 2017 Using density functional theory (DFT) and density functional perturbation theory (DFPT), we investigate the stability and response functions of CsH$_2$PO$_4$, a ferroelectric material at low temperature.
Giantomassi, Matteo +5 more
core +1 more source