نتایج جستجو برای: dft method
تعداد نتایج: 1645998 فیلتر نتایج به سال:
The spectrum subtraction method is one of the most common methods by which to remove noise from a spectrum. Like many noise reduction methods, the spectrum subtraction method uses discrete Fourier transform (DFT) for frequency analysis. There is generally a trade-off between frequency and time resolution in DFT. If the frequency resolution is low, then the noise spectrum can overlap with the si...
Future communication systems will demand the transmission of huge amounts data, therefore require a highly linear power amplifier. The Orthogonal Frequency Division Multiplexing (OFDM) technique is widely used in multimedia services for providing high data rates and Quality Service. transmitter amplifier's range operation system linear. Signal distortion happens when input signal's amplitude ex...
A frequency can be estimated by few Discrete Fourier Transform (DFT) coefficients, see Rife and Vincent (1970), Quinn (1994, 1997). This approach is computationally efficient. However, the statistical efficiency of the estimator depends on the location of the frequency. In this paper, we explain this approach from a point of view of an Approximate Maximum Likelihood (AML) method. Then we enhanc...
We study the effect of functional groups (CH3*4, OCH3, CH3, Cl, CN, F*4) on the electronic transport properties of 1,4-benzenediamine molecular junctions using the non-equilibrium Green function method. Exchange and correlation effects are included at various levels of theory, namely density functional theory (DFT), energy level-corrected DFT (DFT+Σ), Hartree-Fock and the many-body GW approxima...
DFT calculations have been performed for all isomeric chlorofluoroethenes. The relative stabilities of different isomers have been calculated and compared with experimental enthalpies of formation. The DFT method, which uses the non-local density approximation (NLDA) and Becke-Lee-Yang-Parr functional, has been found to be a fairly reliable method for predicting relative thermodynamic stabilities.
in this research we have studied the effect of some transition-metals (cu, ag and au) substitutions on two-electron reduction potential of flavins by application of dft method. all geometries have been optimized at blyp level of theory and “6-31+g** + lanl2dz” mixed basis set. the frequency job at the same method and basis sets has been performed to obtain gibbs free energy of compounds. it h...
The standard method for spectrum analysis in digital signal processing (DSP) is the discrete Fourier transform (DFT), typically implemented using a fast Fourier transform (FFT) algorithm. However, there are applications that require spectrum analysis only over a subset of the N center frequencies of an N-point DFT. A popular, as well as efficient, technique for computing sparse DFT results is t...
The performance of the density functional theory (DFT)-based effective fragment potential (EFP) method is assessed using the S(N)2 reaction: Cl- + nH2O + CH3Br = CH3Cl + Br- + nH2O. The effect of the systematic addition of water molecules on the structures and relative energies of all species involved in the reaction has been studied. The EFP1 method is compared with second-order perturbation t...
Various DFT and ab initio methods, including B3LYP, HF, SORCI, and LF-density functional theory (DFT), are used to compute the structures, relative stabilities, spin density distributions, and spectroscopic properties (electronic and EPR) of the two possible isomers of the copper(II) complexes with derivatives of a rigid tetradentate bispidine ligand with two pyridine and two tertiary amine don...
A review of the relationship between the frequency response function of linear system and the DFT of the input and output signals show that the output DFT is a sum of two terms. The first term contain the FRF multiplied with the input DFT and the second term capture the effect when the system is not operating in a periodic fashion. The utilization of these two terms when performing non-parametr...
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