Team Micmac

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Section: Application Domains

Large systems simulation

As the size of the systems one wants to study increases, more efficient numerical techniques need to be resorted to. In computational chemistry, the typical scaling law for the complexity of computations with respect to the size of the system under study is N3 , N being for instance the number of electrons. The Holy Grail in this respect is to reach a linear scaling, so as to make possible simulations of systems of practical interest in biology or material science. Efforts in this direction must address a large variety of questions such as

An alternative strategy to reduce the complexity of ab initio computations is to try to couple different models at different scales. Such a mixed strategy can be either a sequential one or a parallel one, in the sense that

The coupling of different scales can even go up to the macroscopic scale, with methods that couple a microscopic description of matter, or at least a mesoscopic one, with the equations of continuum mechanics at the macroscopic level.


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