A key quantity for molecule-metal interfaces is the energy level alignment of molecular electronic states with the metallic Fermi level. We develop and apply an efficient theoretical method, based on density functional theory (DFT) that can yield quantitatively accurate energy level alignment information for physisorbed metal-molecule interfaces. The method builds on the "DFT+Σ" approach, groun...

The use of density functional theory (DFT) and time-dependent DFT (TD-DFT) to study the photochemistry of metal complexes is becoming increasingly important among chemists. Computational methods provide unique information on the electronic nature of excited states and their atomic structure, integrating spectroscopy observations on transient species and excited-state dynamics. In this contribut...

Density functional theory (DFT) has provided many insights into the freezing of simple fluids. Several analytical and numerical solution have shown that the DFT provides an accurate description of freezing of hard spheres and their mixtures. Compared to other techniques, numerical, grid-based algorithms for solving the DFT equations have more variational freedom and are capable of describing su...

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...