ONETEP: linear-scaling density-functional theory with plane-waves
نویسندگان
چکیده
منابع مشابه
ONETEP: linear-scaling density-functional theory with plane-waves
This paper provides a general overview of the methodology implemented in onetep (Order-N Electronic Total Energy Package), a parallel density-functional theory code for largescale first-principles quantum-mechanical calculations. The distinctive features of onetep are linear-scaling in both computational effort and resources, obtained by making well-controlled approximations which enable simula...
متن کاملONETEP: linear-scaling density-functional theory with local orbitals and plane waves
An overview of the ONETEP (Order-N Electronic Total Energy Package) code is presented, focusing on the twin aims of overall linear scaling and controlled accuracy. The method is outlined, including a description of the density-matrix formulation of density-functional theory, and the optimisation procedures for both the density-kernel and the local orbitals or non-orthogonal generalised Wannier ...
متن کاملRecent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code.
The ONETEP program employs the single-particle density matrix reformulation of Kohn-Sham density functional theory to achieve computational cost and memory requirements which increase only linearly with the number of atoms. As the code employs a plane wave basis set (in the form of periodic sinc functions) and pseudopotentials it is able to achieve levels of accuracy and systematic improvabilit...
متن کاملIntroducing ONETEP: linear-scaling density functional simulations on parallel computers.
We present ONETEP (order-N electronic total energy package), a density functional program for parallel computers whose computational cost scales linearly with the number of atoms and the number of processors. ONETEP is based on our reformulation of the plane wave pseudopotential method which exploits the electronic localization that is inherent in systems with a nonvanishing band gap. We summar...
متن کاملLinear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP
ONETEP is an ab initio electronic structure package for total energy calculations within density-functional theory. It combines ‘linear scaling’, in that the total computational effort scales only linearly with system size, with ‘plane-wave’ accuracy, in that the convergence of the total energy is systematically improvable in the manner typical of conventional plane-wave pseudopotential methods...
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ژورنال
عنوان ژورنال: Journal of Physics: Conference Series
سال: 2006
ISSN: 1742-6588,1742-6596
DOI: 10.1088/1742-6596/26/1/034