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The University of Southampton
Skylaris Research Group


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

For a general overview of the ONETEP method please see:

For more information, please refer to the ONETEP website.


Getting started with ONETEP on Southampton computers

If you would like to use ONETEP at the University of Southampton please refer to the following instructions, which will guide you step by step on how to obtain, compile, and run your copy of ONETEP on Southampton computers.

The instructions are available for download by clicking on the following link.

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