Commissariat à l'énergie atomique, Basel University
Stable release
1.9.4
Repository
gitlab.com/l_sim/bigdft-suite
Available in
Fortran
License
GNU GPL v2
Website
bigdft.org
BigDFT is a free software package for physicists and chemists, distributed under the GNU General Public License, whose main program allows the total energy, charge density, and electronic structure of systems made of electrons and nuclei (molecules and periodic/crystalline solids) to be calculated within density functional theory (DFT), using pseudopotentials, and a wavelet basis.[1]
^Genovese, Luigi; Neelov, Alexey; Goedecker, Stefan; Deutsch, Thierry; Ghasemi, Seyed Alireza; Willand, Alexander; Caliste, Damien; Zilberberg, Oded; Rayson, Mark; Bergman, Anders; Schneider, Reinhold (2008-07-07). "Daubechies wavelets as a basis set for density functional pseudopotential calculations". The Journal of Chemical Physics. 129 (1): 014109. arXiv:0804.2583. Bibcode:2008JChPh.129a4109G. doi:10.1063/1.2949547. ISSN 0021-9606. PMID 18624472. S2CID 1308463.
density functional theory (DFT), using pseudopotentials, and a wavelet basis. BigDFT implements density functional theory (DFT) by solving the Kohn–Sham...
In mathematics, the discrete Fourier transform (DFT) converts a finite sequence of equally-spaced samples of a function into a same-length sequence of...
Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate...
approximate exchange-correlation energy functionals in density functional theory (DFT). They are developed by the group of Prof. Donald Truhlar at the University...
Liquid GPU AutoDock – Molecular docking BigDFT Ab initio program based on wavelet BrianQC Quantum chemistry (HF and DFT) and molecular mechanics Blaze ligand-based...
Transform (FFT) is an algorithm that computes the Discrete Fourier Transform (DFT) of a sequence, or its inverse (IDFT). Fourier analysis converts a signal...
(DTFT) such as the DFTs in Fig 2 only reveals the leakage into the DFT bins from a sinusoid whose frequency is also an integer DFT bin. The unseen sidelobes...
built out of size-2 discrete Fourier transforms (DFTs), and is in fact equivalent to a multidimensional DFT of size 2 × 2 × ⋯ × 2 × 2. It decomposes an arbitrary...
Hartree–Fock–Bogoliubov theory. MADNESS and BigDFT are the two most widely known codes that perform DFT and TDDFT using wavelets . Many-body wavefunctions...
Equiripple FIR filters can be designed using the DFT algorithms as well. The algorithm is iterative in nature. The DFT of an initial filter design is computed...
name, PC Gamer, March 28, 2014 Его краснодарское Величество (in Russian), DFT.ru, April 21, 2008 "Day 1 Studios". www.day1studios.com. Archived from the...
Fourier transform (SFT) is a kind of discrete Fourier transform (DFT) for handling big data signals. Specifically, it is used in GPS synchronization, spectrum...
discrete Fourier transform (DFT), with analogous applications in signal processing and related fields. Its main distinction from the DFT is that it transforms...
Joules RTL Power Solution, Quantus Extraction Solution, and Cadence's Modus DFT Software Solution. Cadence has developed a number of formal verification...
Retrieved 2 September 2013. "Freedom of Information Request relating to EVL". dft.gov.uk. Department for Transport. Archived from the original on 18 December...
Expressing the 2D-DFT in the above form allows us to see that we can compute a 2D DFT by decomposing it into row and column DFTs. The DFT of each column...
Skeleton − Elucidation of Hypervalent Interaction Based on X-ray Analysis and DFT Calculation". Journal of the American Chemical Society. 127 (12): 4354–4371...
higher accuracy, because the frequency bins are much closely spaced in a DFT. Specifically, for all code phases in the search space, the digitalized signal...
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