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- ONETEP abstract "ONETEP is a linear-scaling density functional theory software package able to run on parallel computers. It uses a basis of non-orthogonal generalized Wannier functions (NGWFs) expressed in terms of periodic cardinal sine (psinc) functions, which are in turn equivalent to a basis of plane-waves. ONETEP therefore combines the advantages of the plane-wave approach (controllable accuracy and variational convergence of the total energy with respect to the size of the basis) with computational effort that scales linearly with the size of the system. The ONETEP approach involves simultaneous optimization of the density kernel (a generalization of occupation numbers to non-orthogonal basis, which represents the density matrix in the basis of NGWFs) and the NGWFs themselves. The optimized NGWFs then provide a minimal localized basis set, which can be considerably smaller in size, but of equal or higher accuracy, than the unoptimized basis sets used in most linear-scaling approaches.ONETEP has been developed by a group of UK academics based at Cambridge University, Southampton University and Imperial College London. It is available free to UK academics, and licenses can be obtained for non-UK academic usage from the developers or through Accelrys' Materials Studio package.".
- ONETEP wikiPageExternalLink www.onetep.org.
- ONETEP wikiPageID "8512525".
- ONETEP wikiPageLength "2452".
- ONETEP wikiPageOutDegree "16".
- ONETEP wikiPageRevisionID "650797648".
- ONETEP wikiPageWikiLink Accelrys.
- ONETEP wikiPageWikiLink Category:Computational_chemistry_software.
- ONETEP wikiPageWikiLink Category:Density_functional_theory.
- ONETEP wikiPageWikiLink Density_functional_theory.
- ONETEP wikiPageWikiLink Density_matrix.
- ONETEP wikiPageWikiLink Imperial_College_London.
- ONETEP wikiPageWikiLink List_of_quantum_chemistry_and_solid-state_physics_software.
- ONETEP wikiPageWikiLink Materials_Studio.
- ONETEP wikiPageWikiLink Parallel_computing.
- ONETEP wikiPageWikiLink Plane_wave.
- ONETEP wikiPageWikiLink Sinc_function.
- ONETEP wikiPageWikiLink Software.
- ONETEP wikiPageWikiLink University_of_Cambridge.
- ONETEP wikiPageWikiLink University_of_Southampton.
- ONETEP wikiPageWikiLink Wannier_function.
- ONETEP wikiPageWikiLinkText "ONETEP".
- ONETEP wikiPageUsesTemplate Template:Primary_sources.
- ONETEP wikiPageUsesTemplate Template:Reflist.
- ONETEP subject Category:Computational_chemistry_software.
- ONETEP subject Category:Density_functional_theory.
- ONETEP hypernym Package.
- ONETEP type Software.
- ONETEP type Mechanic.
- ONETEP type Method.
- ONETEP comment "ONETEP is a linear-scaling density functional theory software package able to run on parallel computers. It uses a basis of non-orthogonal generalized Wannier functions (NGWFs) expressed in terms of periodic cardinal sine (psinc) functions, which are in turn equivalent to a basis of plane-waves.".
- ONETEP label "ONETEP".
- ONETEP sameAs Q7072746.
- ONETEP sameAs m.02762qg.
- ONETEP sameAs Q7072746.
- ONETEP wasDerivedFrom ONETEP?oldid=650797648.
- ONETEP homepage www.onetep.org.
- ONETEP isPrimaryTopicOf ONETEP.