Optimisation of the variational method for vibrational Hamiltonian eigenvalues computation

Romain Garnier (1) , Vincent Le Bris (2) , Didier Bégué (2) , Olivier Coulaud (3, 1) , Isabelle Baraille (2) , Marc Odunlami (2)

1 HiePACS - High-End Parallel Algorithms for Challenging Numerical Simulations
2 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux
3 LaBRI - Laboratoire Bordelais de Recherche en Informatique

We propose here an efficient method to define a representative approximation subspace to compute the first eigenvalues of the vibrational Hamiltonian which are those of interest in the experimental results.

Domains: Modeling and Simulation; Theoretical and/or physical chemistry

Romain Garnier, Vincent Le Bris, Didier Bégué, Olivier Coulaud, Isabelle Baraille, et al.. Optimisation of the variational method for vibrational Hamiltonian eigenvalues computation. 59th Souriau Colloquium: Colloque International de Théories Variationnelles, Jun 2015, Seignosse, France. ⟨hal-01179654v2⟩