ONETEP (Order-N Electronic Total Energy Package) is a linear-scaling code for quantum-mechanical calculations based on density-functional theory.

Case studies

ONETEP has been used to provide new insights on a variety of high-impact industrial and technological challenges. A selection of these applications are highlighted in the following case studies.

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Charge density of a Coulomb impurity on graphene

Charged adsorbates on graphene
A pentacene molecule embedded in a p-terphenyl molecular crystal

Combining embedded mean-field theory with linear-scaling density-functional theory
A frontier molecular orbital in a molecular dimer

Calculating optical absorption spectra of molecular crystals: the polymorphs of ROY

Understanding and mitigating degradation mechanisms of Li-ion batteries

Protein-Ligand Free Energies of Binding from Full-Protein DFT Calculations

Latest news

ONETEP Masterclass 22-24 August 2023

  • Post date May 3, 2023
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ONETEP training at RAL on 13/1/2023

  • Post date January 20, 2023
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New ONETEP paper on strontium titanate defects

  • Post date November 7, 2022
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ONETEP Coding Retreat 2022

  • Post date September 20, 2022
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Karl Wilkinson Prize

The ODG are pleased to announce the winner of the 2019 Karl Wilkinson prize: Subhayan Roychoudhury!

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