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They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods. The programs include both open source and commercial software. Most of them are large, often containing several separate programs, and have been developed over many years.
In mathematics, the discrete Fourier transform (DFT) converts a finite sequence of equally-spaced samples of a function into a same-length sequence of equally-spaced samples of the discrete-time Fourier transform (DTFT), which is a complex-valued function of frequency. The interval at which the DTFT is sampled is the reciprocal of the duration ...
The split-radix FFT is a fast Fourier transform (FFT) algorithm for computing the discrete Fourier transform (DFT), and was first described in an initially little-appreciated paper by R. Yavne (1968) and subsequently rediscovered simultaneously by various authors in 1984.
A fast Fourier transform (FFT) is an algorithm that computes the discrete Fourier transform (DFT) of a sequence, or its inverse (IDFT). A Fourier transform converts a signal from its original domain (often time or space) to a representation in the frequency domain and vice versa.
In applied mathematics, the non-uniform discrete Fourier transform (NUDFT or NDFT) of a signal is a type of Fourier transform, related to a discrete Fourier transform or discrete-time Fourier transform, but in which the input signal is not sampled at equally spaced points or frequencies (or both). It is a generalization of the shifted DFT.
The Goertzel algorithm is a technique in digital signal processing (DSP) for efficient evaluation of the individual terms of the discrete Fourier transform (DFT). It is useful in certain practical applications, such as recognition of dual-tone multi-frequency signaling (DTMF) tones produced by the push buttons of the keypad of a traditional analog telephone.
The chirp Z-transform (CZT) is a generalization of the discrete Fourier transform (DFT). While the DFT samples the Z plane at uniformly-spaced points along the unit circle, the chirp Z-transform samples along spiral arcs in the Z-plane, corresponding to straight lines in the S plane.
The lower right corner depicts samples of the DTFT that are computed by a discrete Fourier transform (DFT). The utility of the DTFT is rooted in the Poisson summation formula, which tells us that the periodic function represented by the Fourier series is a periodic summation of the continuous Fourier transform: [b]