Mathematics for Chemistry

Linear scaling and molecule energy approximation

The bottleneck for ab-initio studies of molecules is related to the extremely small number of configurations that can be explored and thus many properties are not directly accessible using these approaches. Many problems in numerical analysis are at hand, including the generation and manipulation of large numbers of six-dimensional integrals, finding eigenvalues and eigenvectors of large matrices, or searching a complicated function for global and local minima and saddle points.

The growing interest in theoretical-computational chemistry has led to the development of software applications that are widely available, like Tinker-HP developed at ISCD.

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Scientific Leader
Pr. Jean Philip Piquemal Laboratoire de chimie théorique, Sorbonne Université
Scientific Coordinators


Major laboratories connected with the team:
  • LCT (laboratoire de chimie théorique), Sorbonne Université
  • LJLL (laboratoire J.L. Lions), UMR 7598, Sorbonne Université
  • Cermics, Ecole des Ponts, Inria
  • Alpines team, Sorbonne Université, Inria