ONETEP

ONETEP is a linear-scaling density functional theory software package able to run on parallel computers. It uses a basis of non-orthogonal… (More)
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Topic mentions per year

Topic mentions per year

2005-2015
012320052015

Papers overview

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2014
2014
This document describes the use of the electronic transport functionality that is implemented in the ONETEP code[1]. The… (More)
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2013
2013
First principles electronic structure calculations are typically performed in terms of molecular orbitals (or bands), providing a… (More)
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2013
2013
We present the first graphical processing unit (GPU) coprocessor-enabled version of the Order-N Electronic Total Energy Package… (More)
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2011
2011
Nicholas D. M. Hine,1,* Mark Robinson,2 Peter D. Haynes,1 Chris-Kriton Skylaris,3 Mike C. Payne,2 and Arash A. Mostofi1 1The… (More)
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Review
2010
Review
2010
ONETEP is a linear-scaling code for performing first-principles totalenergy calculations within density-functional theory (DFT… (More)
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2009
2009
  • QUINTIN HILL, CHRIS - KRITON SKYLARIS
  • 2009
While density functional theory (DFT) allows accurate quantum mechanical simulations from first principles in molecules and… (More)
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2009
2009
ONETEP is an ab initio electronic structure package for total energy calculations within density-functional theory. It combines… (More)
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2005
2005
We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional… (More)
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Review
2005
Review
2005
This paper provides a general overview of the methodology implemented in onetep (Order-N Electronic Total Energy Package), a… (More)
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Review
2005
Review
2005
An overview of the ONETEP (Order-N Electronic Total Energy Package) code is presented, focusing on the twin aims of overall… (More)
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