Results 281 to 290 of about 13,478,919 (312)
Some of the next articles are maybe not open access.
Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations
The Journal of Physical Chemistry A, 2007We report how closely the Kohn-Sham highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) eigenvalues of 11 density functional theory (DFT) functionals, respectively, correspond to the negative ionization potentials (-IPs) and electron affinities (EAs) of a test set of molecules. We also report how accurately the HOMO-
Gang, Zhang, Charles B, Musgrave
openaire +2 more sources
A practical method of designing DFT-based channel estimator
2016 Eighth International Conference on Ubiquitous and Future Networks (ICUFN), 2016The orthogonal frequency division multiplexing (OFDM) system requires precise channel estimation for better system performance. Among various channel estimation methods, the discrete Fourier transform (DFT)-based channel estimation is favored because it has simple architecture and shows as good performance as the linear minimum mean square error (LMMSE)
Jun Woo Kim +3 more
openaire +2 more sources
A Novel RF Test Scheme Based on a DFT Method
Journal of Electronic Testing, 2006This paper presents a new RF testing scheme based on a design-for-testability (DFT) method for measuring functional specifications of RF integrated circuits (IC). The proposed method provides the input impedance, gain, noise figure, voltage standing wave ratio (VSWR) and output signal-to-noise ratio (SNR) of a low noise amplifier (LNA).
Jee-Youl Ryu +2 more
openaire +2 more sources
Plane-Wave DFT Methods for Chemistry
2017Abstract A detailed description of modern plane-wave density functional theory (DFT) methods and software (contained in the NWChem package) is described that allows for both geometry optimization and ab initio molecular dynamics simulations. Significant emphasis is placed on aspects of these methods that are of interest to computational chemists and ...
openaire +1 more source
Algorithm of DFT leakage minimization by using optimization methods
2017 Signal Processing: Algorithms, Architectures, Arrangements, and Applications (SPA), 2017The phenomenon of leakage is a fundamental problem in determining the harmonic components using DFT or FFT. It occurs when the measurement window does not coincide with the base period. The paper analyzes problems connected with this phenomenon. A method of elimination of leakage is proposed by using optimization methods.
openaire +2 more sources
DFT calculations of iron-carbides using the FPLAPW method
Journal of Computational Methods in Sciences and Engineering, 2017Density functional theory calculations of the structural, energetic, electronic and magnetic properties of iron-carbides using the GGA approach are presented. Fe 16 C, η -Fe 2 C and Fe 2 C carbides with carbons ...
openaire +1 more source