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The University of Southampton

Research project: Skylaris: Theory and method development for first principles quantum mechanical calculations

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Observable properties and processes of any material can be predicted by solving the equations of quantum mechanics, However, obtaining these solutions is a computationally very demanding task.

A number of methods collectively called "first principles" or ab initio have been developed for this purpose. Amongst them, the Density Functional Theory (DFT) approach stands out as it allows one to make excellent approximations for the very complicated components of electronic motion called exchange and correlation. However, the computational time of first principles calculations increases proportionally to at least the third power of the number of atoms, considerably limiting the size of calculations that can be performed. To overcome this difficulty, we have been developing with our collaborators a novel theoretical approach for DFT calculations where the computing time increases linearly with the number of atoms. This approach is based on the reformulation of quantum mechanics in terms of the single-particle density matrix. 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 and is capable of DFT calculations with many thousands of atoms.

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Figure: DFT calculation time in ONETEP for fragments of amyloid fibril protein (implicated in Alzheimer’s disease) of increasing size. 

 Some of our recent developments in ONETEP include methods for calculations on metallic systems, solvent models, and more accurate “hybrid” exchange-correlation functionals.

Related research groups

Computational Systems Chemistry

Key Publications

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