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The University of Southampton

Research project: Skylaris: Development of computational chemistry methods and software

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Properties and processes of materials can be predicted with accuracy using simulations based on “first principles” quantum mechanics with methods such as Density Functional Theory (DFT). However, these simulations are computationally very demanding with a computational effort that scales with the third power in the number of atoms.To overcome this limitation, we are developing reformulations of quantum theory that lead to methods with lower computational scaling which is asymptotically linear with the number of atoms.

DFT calculation time for graphene with ONETEP and with a conventional

While conventional quantum simulations are limited to a few hundred atoms at most, with the new linear-scaling methods we develop we are able to perform quantum simulations with many thousands of atoms. This is a significant breakthrough as it allows simulations with increased complexity and realism that better describe real materials. Our algorithms are implemented in the ONETEP package (J. Chem. Phys. 122 (2005) 084119) which has been written from the beginning as a code suitable for supercomputers.

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Related research groups

Computational Systems Chemistry

Key Publications

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