ONETEP is a linear-scaling density functional theory software package able to run on parallel computers. It uses a basis of non-orthogonalâ€¦Â (More)

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2014

2014

- Robert A. Bell
- 2014

This document describes the use of the electronic transport functionality that is implemented in the ONETEP code[1]. Theâ€¦Â (More)

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2013

2013

- Louis P. Lee, Daniel J. Cole, Mike C. Payne, Chris-Kriton Skylaris
- Journal of Computational Chemistry
- 2013

First principles electronic structure calculations are typically performed in terms of molecular orbitals (or bands), providing aâ€¦Â (More)

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2013

2013

- Karl A. Wilkinson, Chris-Kriton Skylaris
- Journal of Computational Chemistry
- 2013

We present the first graphical processing unit (GPU) coprocessor-enabled version of the Order-N Electronic Total Energy Packageâ€¦Â (More)

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2011

2011

- Nicholas D. M. Hine, Mark Robinson, Peter Haynes, Chris-Kriton Skylaris, Mike C. Payne, Arash A. Mostofi
- 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 1Theâ€¦Â (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 (DFTâ€¦Â (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 andâ€¦Â (More)

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2009

2009

- Nicholas D. M. Hine, P. D. Haynes, Arash A. Mostofi, Chris-Kriton Skylaris, Mike C. Payne
- Computer Physics Communications
- 2009

ONETEP is an ab initio electronic structure package for total energy calculations within density-functional theory. It combinesâ€¦Â (More)

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2005

2005

We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventionalâ€¦Â (More)

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Review

2005

Review

2005

- P. D. Haynes
- 2005

This paper provides a general overview of the methodology implemented in onetep (Order-N Electronic Total Energy Package), aâ€¦Â (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 overallâ€¦Â (More)

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