Results 261 to 270 of about 13,478,919 (312)
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Roadmap on post-DFT methods for nanoscience
Nano Futures, 2020Abstract Computational electronic-structure calculations of nanoscale systems are powerful tools which provide fundamental insight, help interpret experiment results, and ultimately aid the development of new materials. Density functional theory (DFT) dominates this field, and has had an enormously beneficial impact on nanoscience ...
Manolo C Per, Deidre M Cleland
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Improved Geometries and Frequencies with the PFD-3B DFT Method
The Journal of Physical Chemistry A, 2022Bond lengths have been calculated for a test set of 120 diatomic species, including all homonuclear diatomics, hydrides, fluorides, and oxides for elements H through Kr for which experimental data is available for comparison. The performance of the PFD-3B functional is significantly better than competitive DFT methods.
Jason M. Breslin +2 more
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Iterative Method for the Design of DFT Filter Bank
IEEE Transactions on Circuits and Systems II: Express Briefs, 2004Multirate adaptive filters have numerous advantages such as low computational load, fast convergence, and parallelism in the adaptation. Drawbacks when using multirate processing are mainly related to aliasing and reconstruction effects. These effects can be minimized by introducing appropriate problem formulation and employing sophisticated ...
Hai Huyen Dam +3 more
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Science, 2016
DFT Methods Density functional theory (DFT) is now routinely used for simulating material properties. Many software packages are available, which makes it challenging to know which are the best to use for a specific calculation. Lejaeghere et al.
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DFT Methods Density functional theory (DFT) is now routinely used for simulating material properties. Many software packages are available, which makes it challenging to know which are the best to use for a specific calculation. Lejaeghere et al.
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An Adaptive Method for Image Recovery in the DFT Domain
Journal of Multimedia, 2006In image authentication research, a common approach is to divide a given image into a number of smaller blocks, and embed a fragile watermark into each block. The modifications can therefore be detected in the blocks that have been tampered with. The literature includes many authentication techniques for detecting modifications only.
Peining Tao, Ahmet M. Eskicioglu
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A method for computing the DFT of vector quantized data
International Conference on Acoustics, Speech, and Signal Processing, 2003A method is presented for computing the discrete Fourier transform (DFT) of data compressed using vector quantization (VQ). The VQ compressed data are not reconstructed before use; instead, a codebook that has been processed with the DFT (discrete Fourier transform) algorithm is used for VQ reconstruction.
Christopher J. Read +3 more
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LIDFT-the DFT linear interpolation method
IEEE Transactions on Instrumentation and Measurement, 2000The method of linear interpolation of the discrete Fourier transform (LIDFT) to estimate parameters of a signal consisting of many sinusoidal oscillations, has been presented in the paper. The LIDFT method combines beneficial properties from known procedures of nonlinear interpolation of a spectrum, obtained as a result of DFT and from parametric ...
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Some comments on the DFT + D method
Chemical Physics Letters, 2009Abstract Although current implementations of density functional theory (DFT) provide a fast and often accurate way of calculating interaction energies, U most are incapable of describing the dispersion interactions between molecules. To overcome this problem an estimate of dispersion energy is often added to U calculated by DFT (DFT + D methods).
I.K. Snook +3 more
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Investigating the photolysis of NO2 and influencing factors by using a DFT/TD-DFT method
Atmospheric Environment, 2020Abstract Photo-dissociation of NO2 plays a very important role in atmospheric chemistry, e.g., it affects the O3 level. In the present work, density-functional theory (DFT) and time-dependent density-functional theory (TD-DFT) were applied to investigate the detailed dissociation process of NO2.
Xiaoxiang Wang +4 more
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Dynamic Analysis of Structures by the DFT Method
Journal of Structural Engineering, 1985Following a brief review of the Discrete Fourier Transform (DFT) method of analyzing the dynamic response of linear structures, the limitations and principal sources of potential inaccuracies of this approach are identified, and an evaluation is made of the nature and magnitudes of the errors that may result.
Anestis S. Veletsos, Carlos E. Ventura
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