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.
- Pr. Eric Cancès, Cermics Ecole des Ponts, Inria
- Pr. Laura Grigori, LJLL, Inria
- Pr. Yvon Maday, LJLL, SU
CollaborationsMajor 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