Gaussian Approximation Potential

Ref No: Csa-2168-08

Gaussian Approximation Potential (GAP) is a novel atomistic modelling technique that combines accuracy with speed. By inferring the energy of an atom from the position and identity of its neighbours using a precomputed database of exact quantum mechanical solutions, the potential energy surface of a system of atoms and molecules is approximated.

This methodology allows a controllable compromise to be made between the accuracy of Quantum Chemistry models and the speed of Interatomic Potential methods, with applications in a diverse range of fields including pharmaceuticals, aerospace, electronics and biotechnology.

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