BigDFT implements density functional theory (DFT) by solving the Kohn–Sham equations describing the electrons in a material, expanded in a Daubechies wavelet basis set and using a self-consistent direct minimization or Davidson diagonalisation methods to determine the energy minimum. Computational efficiency is achieved through the use of fast short convolutions and pseudopotentials to describe core electrons. In addition to total energy, forces and stresses are also calculated so that geometry optimizations and ab initio molecular dynamics may be carried out.
The Daubechies wavelet basis sets are an orthogonal systematic basis set as plane wave basis set but has the great advantage to allow adapted mesh with different levels of resolutions (see multi-resolution analysis). Interpolating scaling functions are used also to solve the Poisson's equation[2][3] with different boundary conditions as isolated or surface systems.
BigDFT was among the first massively parallel density functional theory codes which benefited from graphics processing units (GPU)[4] using CUDA and then OpenCL languages.
Because the Daubechies wavelets have a compact support, the Hamiltonian application can be done locally[5] which permits to have a linear scaling in function of the number of atoms instead of a cubic scaling for traditional DFT software.
^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.
^Genovese, Luigi; Deutsch, Thierry; Neelov, Alexey; Goedecker, Stefan; Beylkin, Gregory (2006-08-21). "Efficient solution of Poisson's equation with free boundary conditions". The Journal of Chemical Physics. AIP Publishing. 125 (7): 074105. arXiv:cond-mat/0605371. Bibcode:2006JChPh.125g4105G. doi:10.1063/1.2335442. ISSN 0021-9606. PMID 16942320. S2CID 13918003.
^Genovese, Luigi; Deutsch, Thierry; Goedecker, Stefan (2007-08-07). "Efficient and accurate three-dimensional Poisson solver for surface problems". The Journal of Chemical Physics. AIP Publishing. 127 (5): 054704. arXiv:cond-mat/0703677. Bibcode:2007JChPh.127e4704G. doi:10.1063/1.2754685. ISSN 0021-9606. PMID 17688354. S2CID 13526036.
^L. Genovese, M. Ospici, T. Deutsch, J.-F. Méhaut, A. Neelov, S. Goedecker (2009). "Density Functional Theory calculation on many-cores hybrid CPU-GPU architectures in hybrid architecture" (PDF). Journal of Chemical Physics. 131 034103 (3): 034103. arXiv:0904.1543. doi:10.1063/1.3166140. PMID 19624177.{{cite journal}}: CS1 maint: multiple names: authors list (link)
^Mohr, Stephan; Ratcliff, Laura E.; Boulanger, Paul; Genovese, Luigi; Caliste, Damien; Deutsch, Thierry; Goedecker, Stefan (2014-05-28). "Daubechies wavelets for linear scaling density functional theory". The Journal of Chemical Physics. AIP Publishing. 140 (20): 204110. arXiv:1401.7441. Bibcode:2014JChPh.140t4110M. doi:10.1063/1.4871876. ISSN 0021-9606. PMID 24880269. S2CID 4619389.
External linksedit
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bigdft, free, software, package, physicists, chemists, distributed, under, general, public, license, whose, main, program, allows, total, energy, charge, density, electronic, structure, systems, made, electrons, nuclei, molecules, periodic, crystalline, solids. 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 BigDFTDeveloper s Commissariat a l energie atomique Basel UniversityStable release1 9 4Repositorygitlab wbr com wbr l wbr sim wbr bigdft suiteAvailable inFortranLicenseGNU GPL v2Websitebigdft wbr org Contents 1 Overview 2 See also 3 References 4 External linksOverview editBigDFT implements density functional theory DFT by solving the Kohn Sham equations describing the electrons in a material expanded in a Daubechies wavelet basis set and using a self consistent direct minimization or Davidson diagonalisation methods to determine the energy minimum Computational efficiency is achieved through the use of fast short convolutions and pseudopotentials to describe core electrons In addition to total energy forces and stresses are also calculated so that geometry optimizations and ab initio molecular dynamics may be carried out The Daubechies wavelet basis sets are an orthogonal systematic basis set as plane wave basis set but has the great advantage to allow adapted mesh with different levels of resolutions see multi resolution analysis Interpolating scaling functions are used also to solve the Poisson s equation 2 3 with different boundary conditions as isolated or surface systems BigDFT was among the first massively parallel density functional theory codes which benefited from graphics processing units GPU 4 using CUDA and then OpenCL languages Because the Daubechies wavelets have a compact support the Hamiltonian application can be done locally 5 which permits to have a linear scaling in function of the number of atoms instead of a cubic scaling for traditional DFT software See also edit nbsp Free and open source software portalList of quantum chemistry and solid state physics softwareReferences edit 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 Genovese Luigi Deutsch Thierry Neelov Alexey Goedecker Stefan Beylkin Gregory 2006 08 21 Efficient solution of Poisson s equation with free boundary conditions The Journal of Chemical Physics AIP Publishing 125 7 074105 arXiv cond mat 0605371 Bibcode 2006JChPh 125g4105G doi 10 1063 1 2335442 ISSN 0021 9606 PMID 16942320 S2CID 13918003 Genovese Luigi Deutsch Thierry Goedecker Stefan 2007 08 07 Efficient and accurate three dimensional Poisson solver for surface problems The Journal of Chemical Physics AIP Publishing 127 5 054704 arXiv cond mat 0703677 Bibcode 2007JChPh 127e4704G doi 10 1063 1 2754685 ISSN 0021 9606 PMID 17688354 S2CID 13526036 L Genovese M Ospici T Deutsch J F Mehaut A Neelov S Goedecker 2009 Density Functional Theory calculation on many cores hybrid CPU GPU architectures in hybrid architecture PDF Journal of Chemical Physics 131 034103 3 034103 arXiv 0904 1543 doi 10 1063 1 3166140 PMID 19624177 a href Template Cite journal html title Template Cite journal cite journal a CS1 maint multiple names authors list link Mohr Stephan Ratcliff Laura E Boulanger Paul Genovese Luigi Caliste Damien Deutsch Thierry Goedecker Stefan 2014 05 28 Daubechies wavelets for linear scaling density functional theory The Journal of Chemical Physics AIP Publishing 140 20 204110 arXiv 1401 7441 Bibcode 2014JChPh 140t4110M doi 10 1063 1 4871876 ISSN 0021 9606 PMID 24880269 S2CID 4619389 External links editBigDFT web site nbsp This physics related article is a stub You can help Wikipedia by expanding it vte nbsp This scientific software article is a stub You can help Wikipedia by expanding it vte Retrieved from https en wikipedia org w index php title BigDFT amp oldid 1181033880, wikipedia, wiki, book, books, library,
