Daubechies wavelets as a basis set for density functional pseudopotential calculations

Genovese, Luigi; Neelov, Alexey; Goedecker, Stefan; Deutsch, Thierry; Ghasemi, S. Alireza; Willand, Alexander; Caliste, Damien; Zilberberg, Oded; Rayson, Mark; Bergman, Anders; Schneider, Reinhold

doi:10.1063/1.2949547

Cited by 330 publications

(315 citation statements)

References 34 publications

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“…• BigDFT [28,29] (http://inac.cea.fr/L_Sim/BigDFT/) -BigDFT is a DFT massively parallel electronic structure code using a wavelet basis set. Wavelets form a real space basis set distributed on an adaptive mesh.…”

Section: Some Historymentioning

confidence: 99%

Libxc: A library of exchange and correlation functionals for density functional theory

Marques¹,

Oliveira²,

Burnus³

2012

Computer Physics Communications

503

375

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The central quantity of density functional theory is the so-called exchange-correlation functional. This quantity encompasses all non-trivial many-body effects of the ground-state and has to be approximated in any practical application of the theory. For the past 50 years, hundreds of such approximations have appeared, with many successfully persisting in the electronic structure community and literature. Here, we present a library that contains routines to evaluate many of these functionals (around 180) and their derivatives.

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Section: Some Historymentioning

confidence: 99%

Libxc: A library of exchange and correlation functionals for density functional theory

Marques¹,

Oliveira²,

Burnus³

2012

Computer Physics Communications

503

375

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“…Unfortunately, QM methods are very costly, even when the most efficient programs like SIESTA [1] or BIGDFT [2,3] and the fastest supercomputers are available. Use of QM methods in the nucleic acids world is then quite limited to the study of small model systems, where QM calculations are feasible, and to its combination with classical atomistic MM (Molecular Mechanics) methods to study processes of quantum nature involving macro-molecules, which cannot be studied only at the MM level (see Subsection Atomistic studies).…”

Section: Electronic Studiesmentioning

confidence: 99%

Multiscale simulation of DNA

Dans¹,

Walther

Gómez

et al. 2016

Current Opinion in Structural Biology

148

131

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DNA is not only among the most important molecules in life, but a meeting point for biology, physics and chemistry, being studied by numerous techniques. Theoretical methods can help in gaining a detailed understanding of DNA structure and function, but their practical use is hampered by the multiscale nature of this molecule. In this regard, the study of DNA covers a broad range of different topics, from sub-Angstrom details of the electronic distributions of nucleobases, to the mechanical properties of millimeter-long chromatin fibers. Some of the biological processes involving DNA occur in femtoseconds, while others require years. In this review, we describe the most recent theoretical methods that have been considered to study DNA, from the electron to the chromosome, enriching our knowledge on this fascinating molecule.

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“…Assumptions (3.1) is apparently very mild and satisfied by several typical finite dimensional subspaces used in practice, for instance, spaces spanned by plane wave bases [7], spaces spanned by wavelets [3,13], and piecewise polynomial finite element spaces [11]. As a result, we may investigate all these kinds of finite dimensional approximation approaches in computational either physics or quantum chemistry in a unified framework.…”

Section: Finite Dimensional Approximationsmentioning

confidence: 99%