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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 theoryDensity matrixList of quantum chemistry and solid-state physics softwareMaterials Studio

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
The VV10 and rVV10 nonlocal correlation functionals are consistently implemented and assessed, with the goal of determining if… 
2015
2015
Exploiting multi-core processors for scientific applications using hybrid MPI-OpenMP
Most current and emerging high-performance systems consist of large numbers of processors set within an architecture with ‘fat… 
2015
2015
Generating Optimized Fourier Interpolation Routines for Density Functional Theory Using SPIRAL
Upsampling of a multi-dimensional data-set is an operation with wide application in image processing and quantum mechanical… 
2014
2014
Electronic transport calculations in ONETEP
This document describes the use of the electronic transport functionality that is implemented in the ONETEP code[1]. The… 
2014
2014
DFT calculations on entire proteins for free energies of binding : application to a model polar binding site
In drug optimisation calculations, the Molecular Mechanics Poisson-Boltzmann Surface Area (MM-PBSA) method can be used to compute… 
2013
2013
Large‐scale DFT calculations in implicit solvent—A case study on the T4 lysozyme L99A/M102Q protein
Recently, variants of implicit solvation models for first principles electronic structure calculations based on a direct solution… 
Review
2010
Review
2010
Density kernel optimisation in the ONETEP code
ONETEP is a linear-scaling code for performing first-principles totalenergy calculations within density-functional theory (DFT… 
Highly Cited
2007
Highly Cited
2007
Order-N first-principles calculations with the conquest code
2007
2007
HIGHLIGHT OF THE MONTH : " Linear-scaling DFT calculations with the CONQUEST code " Linear-scaling DFT calculations with the CONQUEST code
We outline the main ideas underlying the CONQUESTcode for first-principles modelling of systems containing many thousands of… 
2006
2006
Implementation of linear‐scaling plane wave density functional theory on parallel computers
We describe the algorithms we have developed for linear‐scaling plane wave density functional calculations on parallel computers… 
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