In this article, we present a consistent derivation of a density functional theory (DFT) based embedding method which encompasses wave-function theory-in-DFT (WFT-in-DFT) and the DFT-based subsystem formulation of response theory (DFT-in-DFT) by Neugebauer [J. Neugebauer, J. Chem. Phys. 131, 084104 (2009)] as special cases. This formulation, which is based on the time-averaged quasi-energy form...

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....

Among various models that incorporate solvation effects into first-principles-based electronic structure theory such as density functional theory (DFT), the average solvent electrostatic potential/molecular dynamics (ASEP/MD) method is particularly advantageous. This method explicitly includes the nature of complicated solvent structures that is absent in implicit solvation methods. Because the...

highly crystalline and pure lithium metasilicate (li2sio3) and lithium disilicate (li2si2o5) nanomaterials were synthesized by hydrothermal method and characterized by pxrd technique. the changes in the morphology and particle size of the synthesized nanomaterials with reaction time were investigated using sem technique. the uv-vis and photoluminescence spectra of the compounds were studied. th...

Dynamic Fault Trees (DFT) are a generalization of Fault Trees which allows the evaluation of the reliability of complex and redundant systems. We propose to analyze DFT by a new version of time parallel simulation method we have recently introduced. This method takes into account the monotonicity of the sample-paths to derive upper and lower bounds of the paths which become tighter when we incr...

a Nearly Tridiagonal Matrix Magdy Tawfik Hanna1 ABSTRACT A fully-fledged definition for the fractional discrete Fourier transform of type IV (FDFT-IV) is presented and shown to outperform the simple definition of the FDFT-IV which is proved to be just a linear combination of the signal, its DFT-IV and their flipped versions. This definition heavily depends on the availability of orthonormal eig...

The discrete Fourier-cosine transform (cos-DFT), the discrete Fourier-sine transform (sin-DFT) and the discrete cosine transform (DCT) are closely related to the discrete Fourier transform (DFT) of real-valued sequences. This paper describes a general method for constructing fast algorithms for the cos-DFT, the sin-DFT and the DCT, which is based on polynomial arithmetic with Chebyshev polynomi...

Orbital-free (OF) methods promise significant speed-up of computations based on density functional theory (DFT). In this field, the development of accurate kinetic-energy density functionals remains an open question. In this chapter we review the shell-correction method (SCM, commonly known as Strutinsky’s averaging method) applied originally in nuclear physics and its more recent formulation i...

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...