نتایج جستجو برای: oniom and dft

تعداد نتایج: 16829513  

2012
Krzysztof Duda

Discrete Fourier Transform (DFT) is probably the most popular signal processing tool. Wide DFT use is partly dedicated to fast Fourier Transform (FFT) algorithms (Cooley & Tukey, 1965, Oppenheim et al., 1999, Lyons, 2004). DFT may also be efficiently computed by recursive algorithms in the window sliding by one sample (Jacobsen & Lyons, 2003, Duda, 2010). Unfortunately, DFT has two main drawbac...

2017
Kimihiko Hirao Jong-Won Song

Electronic structure calculations are now indispensible for understanding chemical phenomena. Density functional theory (DFT), which is simple, conceptual, and applicable to large systems, has emerged as a powerful computational tool to tackle molecular electronic structures. DFT efficiently calculates electronic structure with high accuracy, and its algorithm is suitable for parallel computing...

1997
Soo-Chang Pei Chien-Cheng Tseng

This paper is concerned with the definition of the discrete fractional Fourier transform (DFRFT). First, an eigendecomposition of the discrete Fourier transform (DFT) matrix is derived by sampling the Hermite Gauss functions which are eigenfunctions of the continuous Fourier transform and by performing a novel error removal procedure. Then, the result of the eigendecomposition of the DFT matrix...

2008
JOEL A. TROPP

The purpose of this work is to survey what is known about the linear independence of spikes and sines. The paper provides new results for the case where the locations of the spikes and the frequencies of the sines are chosen at random. This problem is equivalent to studying the spectral norm of a random submatrix drawn from the discrete Fourier transform matrix. The proof depends on an extrapol...

Journal: :Physical chemistry chemical physics : PCCP 2014
Scott Sneddon Daniel M Dawson Chris J Pickard Sharon E Ashbrook

Periodic density functional theory (DFT) calculations have recently emerged as a popular tool for assigning solid-state nuclear magnetic resonance (NMR) spectra. However, in order for the calculations to yield accurate results, accurate structural models are also required. In many cases the structural model (often derived from crystallographic diffraction) must be optimised (i.e., to an energy ...

Journal: :Kardiologia polska 2007
Agnieszka Zienciuk Andrzej Lubiński Tomasz Królak Ewa Lewicka-Nowak Maciej Kempa Anna Pazdyga Grzegorz Raczak

BACKGROUND An increased defibrillation threshold (DFT) may limit the efficacy of an implantable cardioverter-defibrillator (ICD) in termination of life-threatening ventricular arrhythmias. A search for methods of decreasing DFT has been ongoing since the introduction of ICD into clinical practice. AIM To assess the effects of various shock polarities on DFT. METHODS The study group consiste...

2015
Jason Yust

Music theorists have only recently, following groundbreaking work by Quinn, recognized the potential for the DFT on pcsets, initially proposed by Lewin, to serve as the foundation of a theory of harmony for the twentieth century. This paper investigates pcset “arithmetic” – subset structure, transpositional combination, and interval content – through the lens of the DFT. It discusses relationsh...

2010
G. STEIDL

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...

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