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ONETEP
ONETEP is a linear-scaling density functional theory software package able to run on parallel computers. It uses a basis of non-orthogonal…
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Density functional theory
Density matrix
List of quantum chemistry and solid-state physics software
Materials Studio
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Papers overview
Semantic Scholar uses AI to extract papers important to this topic.
2016
2016
Use of the rVV 10 Nonlocal Correlation Functional in the B 97 M ‐ V Density Functional : De fi ning B 97 MrV and Related Functionals
N. Mardirossian
,
Luis Ruiz Pestana
,
J. C. Womack
,
Chris-Kriton Skylaris
,
T. Head‐Gordon
,
M. Head‐Gordon
2016
Corpus ID: 44761091
The VV10 and rVV10 nonlocal correlation functionals are consistently implemented and assessed, with the goal of determining if…
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2015
2015
Exploiting multi-core processors for scientific applications using hybrid MPI-OpenMP
L. Anton
,
M. Ashworth
,
Xiaohu Guo
,
S. Pickles
,
A. Porter
,
A. Sunderland
2015
Corpus ID: 17429904
Most current and emerging high-performance systems consist of large numbers of processors set within an architecture with ‘fat…
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2014
2014
Electronic transport calculations in ONETEP
R. Bell
2014
Corpus ID: 15012841
This document describes the use of the electronic transport functionality that is implemented in the ONETEP code[1]. The…
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2014
2014
DFT calculations on entire proteins for free energies of binding : application to a model polar binding site
S. Fox
,
J. Dziedzic
,
T. Fox
,
C. Tautermann
,
Chris-Kriton Skylaris
2014
Corpus ID: 33826468
In drug optimisation calculations, the Molecular Mechanics Poisson-Boltzmann Surface Area (MM-PBSA) method can be used to compute…
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Review
2014
Review
2014
Herramientas mecano-cuánticas basadas en DFT para el estudio de moléculas y materiales en Materials Studio 7.0
Javier Ramos
2014
Corpus ID: 193520896
El objetivo de este webinar es introducir en las caracteristicas fundamentales de los modulos DMOL3, CASTEP y ONETEP basados en…
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2013
2013
Transport Calculations in ONETEP
S. Dubois
2013
Corpus ID: 107102984
2012
2012
Abstract Submitted for the MAR10 Meeting of The American Physical Society A study of doped semiconducting nanowires using linear-scaling density-functional theory
A. Mostofi
2012
Corpus ID: 55639332
Submitted for the MAR10 Meeting of The American Physical Society A study of doped semiconducting nanowires using linear-scaling…
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2011
2011
Atomistic simulations of semiconductor and metallic nanoparticles
Nicholas Zonias
2011
Corpus ID: 92247269
Semiconductor and metallic nanoparticles have recently become an attractive area of intensive research due to their unique and…
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Review
2010
Review
2010
Density kernel optimisation in the ONETEP code
P. Haynes
,
Chris-Kriton Skylaris
,
A. Mostofi
,
M. Payne
2010
Corpus ID: 16389665
ONETEP is a linear-scaling code for performing first-principles totalenergy calculations within density-functional theory (DFT…
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2007
2007
HIGHLIGHT OF THE MONTH : " Linear-scaling DFT calculations with the CONQUEST code " Linear-scaling DFT calculations with the CONQUEST code
D. Bowler
,
A. S. Torralba
,
T. Miyazaki
,
T. Ohno
,
M. Gillan
2007
Corpus ID: 18213731
We outline the main ideas underlying the CONQUESTcode for first-principles modelling of systems containing many thousands of…
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