Since its formal inception in 1964-1965, Kohn-Sham density-functional theory (KS-DFT) has become the most popular electronic structure method in computational physics and chemistry. Its popularity stems from its beautifully simple conceptual framework and computational elegance. The rise of KS-DFT in chemical physics began in earnest in the mid 1980s, when crucial developments in its exchange-c...

A novel non-synchronous sampling method for harmonic/interharmonic measurement in power system is proposed. The method consists of two main steps. In the first step, the leakage effect of DFT is reduced through transforms on the consecutive points of DFT. In the second step, the amplitude, frequency and phase angle of the harmonics are calculated through the corresponding interpolation methods....

In this paper, exponential signals in the frequency domain are accurately analyzed by an algorithm, and the peaks of the discrete Fourier transform (DFT) result are adopted to obtain parameters that include amplitudes, frequencies, damping, and phases. There are two steps for this algorithm: interpolated DFT and leakage elimination. Interpolated DFT refers to the three neighboring spectral line...

In the present investigation, the results of extensive benchmarking study of density functional theory (DFT) methods on some catalytically important metal dimers have been reported. The calculations were carried out on Al2, Ti2, V2, Cr2, Mn2, Fe2, Co2, Ni2, Cu2, and Zn2 using DFT functionals such as GGA, meta GGA, hybrid meta GGA along with recently developed Minnesota functionals. The bond len...

Deep web provides tremendous structured data with high quality. In order to retrieve deep web data, one important task is to classify the domains of deep web automatically. In this paper, an approach based on domain feature text (DFT) is presented to classify the deep web. In the phase of DFT selection, a semantic abstract method based on ontology knowledge and a quantitative criteria for DFT s...

DFT domain based noise reduction algorithms can be effective for noise reduction in various speech processing applications. In general these algorithms apply a noise-PSD dependent estimator to the noisy speech DFT coefficients in order to estimate the clean speech DFT coefficients. Since the noise PSD is unknown in advance, estimation is one of the crucial elements of such a noise reduction sys...

We investigate the normal state of the superconducting compound PuCoGa5 using the combination of density functional theory (DFT) and dynamical mean field theory, with continuous time quantum Monte Carlo as the impurity solver, and the DFT+Gutzwiller/rotationally invariant slave boson method. With both methods we find a strong tendency of the orbitals to differentiate. The more accurate DFT+DMFT...

In 3 decades of clinical use of the implantable cardioverter-defibrillator (ICD), defibrillation threshold (DFT) testing has remained an integral part of the implantation procedure. The prevailing rationale for the routine evaluation of DFTs has been to ensure appropriate sensing of ventricular fibril-lation, system integrity, and effective defibrillation (1–3). Early ICD systems using monophas...

The Fast Fourier Transform (FFT) algorithm that calculates the Discrete Fourier Transform (DFT) is one of the major breakthrough in scientific computing and is now an indispensable tool in a vast number of fields. Unfortunately, software that provide fast computation of DFT via FFT differ vastly in functionality as well as uniformity. A widely accepted Applications Programmer Interface (API) fo...

The density functional theory (DFT) has become the workhorse in electronic structure calculations. Its success derives from the ability to produce accurate results with reasonable computational effort. The drawback of the DFT is that in principle it is bound to the ground-state properties. However, the time-dependent DFT (TDDFT) extends the applicatibility of the DFT to excited states. In recen...